[(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate

C31H39N5O5 — CID 175103864

IUPAC[(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
SMILESCOCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](OC(=O)NC(C)(C)C)C4)cc(OC)c3n2C)cc2ccccc21
InChIInChI=1S/C31H39N5O5/c1-31(2,3)33-30(38)41-22-11-9-13-35(19-22)29(37)21-16-23-27(26(18-21)40-6)34(4)28(32-23)25-17-20-10-7-8-12-24(20)36(25)14-15-39-5/h7-8,10,12,16-18,22H,9,11,13-15,19H2,1-6H3,(H,33,38)/t22-/m1/s1
InChIKeyWASVDIDARUXQFO-JOCHJYFZSA-N
MW561.68 g/mol
LogP4.98
Rot. Bonds7

About [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate

[(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate (PubChem CID 175103864) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
PubChem CID175103864
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Name[(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
SMILESCOCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](OC(=O)NC(C)(C)C)C4)cc(OC)c3n2C)cc2ccccc21
InChIInChI=1S/C31H39N5O5/c1-31(2,3)33-30(38)41-22-11-9-13-35(19-22)29(37)21-16-23-27(26(18-21)40-6)34(4)28(32-23)25-17-20-10-7-8-12-24(20)36(25)14-15-39-5/h7-8,10,12,16-18,22H,9,11,13-15,19H2,1-6H3,(H,33,38)/t22-/m1/s1
InChIKeyWASVDIDARUXQFO-JOCHJYFZSA-N
XLogP4.98
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703171
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
[(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
CID 175105588
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(3-methoxypropyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122703123
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159
[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
[(3R)-1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351492
[1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351494
tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 175100060
[(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
CID 175022691
tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 175104821

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate (CID 175103864) is [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate is COCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](OC(=O)NC(C)(C)C)C4)cc(OC)c3n2C)cc2ccccc21.
What is the InChIKey of [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?
The InChIKey is WASVDIDARUXQFO-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-31(2,3)33-30(38)41-22-11-9-13-35(19-22)29(37)21-16-23-27(26(18-21)40-6)34(4)28(32-23)25-17-20-10-7-8-12-24(20)36(25)14-15-39-5/h7-8,10,12,16-18,22H,9,11,13-15,19H2,1-6H3,(H,33,38)/t22-/m1/s1.
What are the key properties of [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?
[(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate has a molecular weight of 561.68 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175103864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).