ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide

C21H29N5O3 — CID 144973546

IUPACethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide
SMILESCC.CNCC(=O)NC1Cc2c([nH]c3ccccc23)C2CCC(C(N)=O)N2C1=O
InChIInChI=1S/C19H23N5O3.C2H6/c1-21-9-16(25)22-13-8-11-10-4-2-3-5-12(10)23-17(11)14-6-7-15(18(20)26)24(14)19(13)27;1-2/h2-5,13-15,21,23H,6-9H2,1H3,(H2,20,26)(H,22,25);1-2H3
InChIKeyPTEFRDMIXSTOGO-UHFFFAOYSA-N
MW399.50 g/mol
LogP0.97
Rot. Bonds4

About ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide

ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide (PubChem CID 144973546) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide.

Molecular Properties

Compound Nameethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide
PubChem CID144973546
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nameethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide
SMILESCC.CNCC(=O)NC1Cc2c([nH]c3ccccc23)C2CCC(C(N)=O)N2C1=O
InChIInChI=1S/C19H23N5O3.C2H6/c1-21-9-16(25)22-13-8-11-10-4-2-3-5-12(10)23-17(11)14-6-7-15(18(20)26)24(14)19(13)27;1-2/h2-5,13-15,21,23H,6-9H2,1H3,(H2,20,26)(H,22,25);1-2H3
InChIKeyPTEFRDMIXSTOGO-UHFFFAOYSA-N
XLogP0.97
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide with MolForge

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Related Compounds

ethane;(3S)-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene
CID 144636410
(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 10835860
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 6995638
1-formyl-5-[3-[2-[[2-(methylamino)acetyl]amino]propyl]-1H-indol-2-yl]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene
CID 144973523
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylate
CID 6995637
tert-butyl N-[(2R,5R,11bS)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]carbamate
CID 11548270
methyl (1S,12S,15S,20R)-20-methyl-14-oxo-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 10429044
(3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene
CID 144636474
methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate
CID 15011796
ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
CID 23253368
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 158954132

Frequently Asked Questions

What is the IUPAC name of ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide?
The IUPAC name of ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide (CID 144973546) is ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide.
What is the SMILES notation for ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide?
The canonical SMILES for ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide is CC.CNCC(=O)NC1Cc2c([nH]c3ccccc23)C2CCC(C(N)=O)N2C1=O.
What is the InChIKey of ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide?
The InChIKey is PTEFRDMIXSTOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.C2H6/c1-21-9-16(25)22-13-8-11-10-4-2-3-5-12(10)23-17(11)14-6-7-15(18(20)26)24(14)19(13)27;1-2/h2-5,13-15,21,23H,6-9H2,1H3,(H2,20,26)(H,22,25);1-2H3.
What are the key properties of ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide?
ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-[[2-(methylamino)acetyl]amino]-7-oxo-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene-5-carboxamide is sourced from PubChem (CID 144973546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).