(2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one

C35H44N6O3 — CID 171462499

IUPAC(2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5cc4n3CCCCCC[C@@H]3CCN(C3=O)[C@@H]5C)n(C)c12
InChIInChI=1S/C35H44N6O3/c1-22-24-11-12-25-19-30(41(29(25)18-24)15-7-5-4-6-9-23-13-16-40(22)35(23)43)33-37-28-17-26(20-31(44-3)32(28)38(33)2)34(42)39-14-8-10-27(36)21-39/h11-12,17-20,22-23,27H,4-10,13-16,21,36H2,1-3H3/t22-,23-,27-/m1/s1
InChIKeyNGLFZFSMADKLNO-AZSVPQILSA-N
MW596.78 g/mol
LogP5.64
Rot. Bonds3

About (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one

(2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one (PubChem CID 171462499) has the molecular formula C35H44N6O3 and a molecular weight of 596.78 g/mol. Its IUPAC name is (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one.

Molecular Properties

Compound Name(2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one
PubChem CID171462499
Molecular FormulaC35H44N6O3
Molecular Weight596.78 g/mol
Exact Mass596.35
IUPAC Name(2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5cc4n3CCCCCC[C@@H]3CCN(C3=O)[C@@H]5C)n(C)c12
InChIInChI=1S/C35H44N6O3/c1-22-24-11-12-25-19-30(41(29(25)18-24)15-7-5-4-6-9-23-13-16-40(22)35(23)43)33-37-28-17-26(20-31(44-3)32(28)38(33)2)34(42)39-14-8-10-27(36)21-39/h11-12,17-20,22-23,27H,4-10,13-16,21,36H2,1-3H3/t22-,23-,27-/m1/s1
InChIKeyNGLFZFSMADKLNO-AZSVPQILSA-N
XLogP5.64
TPSA98.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one 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

[(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166815248
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
(11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 166561215
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(3-methoxypropyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122703123
(3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 155433370
(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one
CID 171462263
(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462481
(3-aminopiperidin-1-yl)-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 175107239
[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230157
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167416974

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one?
The IUPAC name of (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one (CID 171462499) is (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one.
What is the SMILES notation for (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one?
The canonical SMILES for (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5cc4n3CCCCCC[C@@H]3CCN(C3=O)[C@@H]5C)n(C)c12.
What is the InChIKey of (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one?
The InChIKey is NGLFZFSMADKLNO-AZSVPQILSA-N. The full InChI is InChI=1S/C35H44N6O3/c1-22-24-11-12-25-19-30(41(29(25)18-24)15-7-5-4-6-9-23-13-16-40(22)35(23)43)33-37-28-17-26(20-31(44-3)32(28)38(33)2)34(42)39-14-8-10-27(36)21-39/h11-12,17-20,22-23,27H,4-10,13-16,21,36H2,1-3H3/t22-,23-,27-/m1/s1.
What are the key properties of (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one?
(2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one has a molecular weight of 596.78 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one is sourced from PubChem (CID 171462499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).