methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate

C25H28N2O4 — CID 142252128

IUPACmethyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate
SMILESCCOC(=O)N1CCC(C2c3ccc(C)cc3C(C(=O)OC)=Cc3cccnc32)CC1
InChIInChI=1S/C25H28N2O4/c1-4-31-25(29)27-12-9-17(10-13-27)22-19-8-7-16(2)14-20(19)21(24(28)30-3)15-18-6-5-11-26-23(18)22/h5-8,11,14-15,17,22H,4,9-10,12-13H2,1-3H3
InChIKeyKYRCDERFOGBFMA-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.42
Rot. Bonds3

About methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate

methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate (PubChem CID 142252128) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate
PubChem CID142252128
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate
SMILESCCOC(=O)N1CCC(C2c3ccc(C)cc3C(C(=O)OC)=Cc3cccnc32)CC1
InChIInChI=1S/C25H28N2O4/c1-4-31-25(29)27-12-9-17(10-13-27)22-19-8-7-16(2)14-20(19)21(24(28)30-3)15-18-6-5-11-26-23(18)22/h5-8,11,14-15,17,22H,4,9-10,12-13H2,1-3H3
InChIKeyKYRCDERFOGBFMA-UHFFFAOYSA-N
XLogP4.42
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate with MolForge

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Related Compounds

ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 59677283
10-butyl-13-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 142177333
tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane
CID 142277754
tert-butyl 4-[(2R)-13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 58707436
13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
CID 162048668
ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
CID 10500896
(1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 11498242
ethyl 4-[[2-(3-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003606
ethyl 4-(imidazo[1,2-a]pyridin-5-ylamino)piperidine-1-carboxylate
CID 102625354
pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 11541889
propan-2-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 11714171
ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate
CID 10906496

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate?
The IUPAC name of methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate (CID 142252128) is methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate.
What is the SMILES notation for methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate?
The canonical SMILES for methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate is CCOC(=O)N1CCC(C2c3ccc(C)cc3C(C(=O)OC)=Cc3cccnc32)CC1.
What is the InChIKey of methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate?
The InChIKey is KYRCDERFOGBFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-31-25(29)27-12-9-17(10-13-27)22-19-8-7-16(2)14-20(19)21(24(28)30-3)15-18-6-5-11-26-23(18)22/h5-8,11,14-15,17,22H,4,9-10,12-13H2,1-3H3.
What are the key properties of methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate?
methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate is sourced from PubChem (CID 142252128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).