ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane

C58H73Cl3N16O9 — CID 158415267

IUPACethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane
SMILESC.C.C.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C(=O)OCC)cc2-3)cc1.CCOC(=O)c1cc2n(n1)CCc1c(Cl)nc(Cl)nc1-2.CCOC(=O)c1cc2n(n1)CCc1c-2nc(Cl)nc1N1CCOC[C@@H]1C
InChIInChI=1S/C26H31N7O4.C17H20ClN5O3.C12H10Cl2N4O2.3CH4/c1-4-27-26(35)28-18-8-6-17(7-9-18)23-29-22-19(24(30-23)32-12-13-36-15-16(32)3)10-11-33-21(22)14-20(31-33)25(34)37-5-2;1-3-26-16(24)12-8-13-14-11(4-5-23(13)21-12)15(20-17(18)19-14)22-6-7-25-9-10(22)2;1-2-20-11(19)7-5-8-9-6(3-4-18(8)17-7)10(13)16-12(14)15-9;;;/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,27,28,35);8,10H,3-7,9H2,1-2H3;5H,2-4H2,1H3;3*1H4/t16-;10-;;;;/m00..../s1
InChIKeyGZUWQBVCBRDVEI-FYNINIGASA-N
MW1244.68 g/mol
LogP9.35
Rot. Bonds11

About ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane

ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane (PubChem CID 158415267) has the molecular formula C58H73Cl3N16O9 and a molecular weight of 1244.68 g/mol. Its IUPAC name is ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane.

Molecular Properties

Compound Nameethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane
PubChem CID158415267
Molecular FormulaC58H73Cl3N16O9
Molecular Weight1244.68 g/mol
Exact Mass1242.48
IUPAC Nameethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane
SMILESC.C.C.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C(=O)OCC)cc2-3)cc1.CCOC(=O)c1cc2n(n1)CCc1c(Cl)nc(Cl)nc1-2.CCOC(=O)c1cc2n(n1)CCc1c-2nc(Cl)nc1N1CCOC[C@@H]1C
InChIInChI=1S/C26H31N7O4.C17H20ClN5O3.C12H10Cl2N4O2.3CH4/c1-4-27-26(35)28-18-8-6-17(7-9-18)23-29-22-19(24(30-23)32-12-13-36-15-16(32)3)10-11-33-21(22)14-20(31-33)25(34)37-5-2;1-3-26-16(24)12-8-13-14-11(4-5-23(13)21-12)15(20-17(18)19-14)22-6-7-25-9-10(22)2;1-2-20-11(19)7-5-8-9-6(3-4-18(8)17-7)10(13)16-12(14)15-9;;;/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,27,28,35);8,10H,3-7,9H2,1-2H3;5H,2-4H2,1H3;3*1H4/t16-;10-;;;;/m00..../s1
InChIKeyGZUWQBVCBRDVEI-FYNINIGASA-N
XLogP9.35
TPSA275.77 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.68
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate
CID 59239441
(2R)-N-benzyl-3-methylbutan-2-amine;N-benzyl-2-methyl-N-[(2R)-3-methylbutan-2-yl]propanamide;(2R)-N-benzyl-3-methyl-N-(2-methylpropyl)butan-2-amine;5-chloro-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-chloro-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carboxylate;(2R)-3-methylbutan-2-amine;methyl 2-[(1R,5S)-3-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;(2R)-3-methyl-N-(2-methylpropyl)butan-2-amine;hydrochloride
CID 158898031
Ethyl 4-(4-morpholin-4-ylphenyl)-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-pyrrolidin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 159852873
ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 159860059
tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea
CID 160728445
Acetyl chloride;ethyl 1-(1-acetylpiperidin-4-yl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-morpholin-4-ylphenyl)-1-piperidin-4-yl-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 161518771
[5-[2-Amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
CID 175634800

Frequently Asked Questions

What is the IUPAC name of ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane?
The IUPAC name of ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane (CID 158415267) is ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane.
What is the SMILES notation for ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane?
The canonical SMILES for ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane is C.C.C.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C(=O)OCC)cc2-3)cc1.CCOC(=O)c1cc2n(n1)CCc1c(Cl)nc(Cl)nc1-2.CCOC(=O)c1cc2n(n1)CCc1c-2nc(Cl)nc1N1CCOC[C@@H]1C.
What is the InChIKey of ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane?
The InChIKey is GZUWQBVCBRDVEI-FYNINIGASA-N. The full InChI is InChI=1S/C26H31N7O4.C17H20ClN5O3.C12H10Cl2N4O2.3CH4/c1-4-27-26(35)28-18-8-6-17(7-9-18)23-29-22-19(24(30-23)32-12-13-36-15-16(32)3)10-11-33-21(22)14-20(31-33)25(34)37-5-2;1-3-26-16(24)12-8-13-14-11(4-5-23(13)21-12)15(20-17(18)19-14)22-6-7-25-9-10(22)2;1-2-20-11(19)7-5-8-9-6(3-4-18(8)17-7)10(13)16-12(14)15-9;;;/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,27,28,35);8,10H,3-7,9H2,1-2H3;5H,2-4H2,1H3;3*1H4/t16-;10-;;;;/m00..../s1.
What are the key properties of ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane?
ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane has a molecular weight of 1244.68 g/mol, XLogP of 9.35, 11 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;ethyl 12-[4-(ethylcarbamoylamino)phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carboxylate;methane is sourced from PubChem (CID 158415267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).