[(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C26H27N5O4 — CID 135355713

IUPAC[(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
SMILESCn1c(-c2cc3cccc4c3n2CCCO4)nc2cc(C(=O)N3CCC[C@@H](NC(=O)O)C3)ccc21
InChIInChI=1S/C26H27N5O4/c1-29-20-9-8-17(25(32)30-10-3-6-18(15-30)27-26(33)34)13-19(20)28-24(29)21-14-16-5-2-7-22-23(16)31(21)11-4-12-35-22/h2,5,7-9,13-14,18,27H,3-4,6,10-12,15H2,1H3,(H,33,34)/t18-/m1/s1
InChIKeyCOJCHOCIULJHAF-GOSISDBHSA-N
MW473.53 g/mol
LogP3.85
Rot. Bonds3

About [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

[(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 135355713) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
PubChem CID135355713
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name[(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
SMILESCn1c(-c2cc3cccc4c3n2CCCO4)nc2cc(C(=O)N3CCC[C@@H](NC(=O)O)C3)ccc21
InChIInChI=1S/C26H27N5O4/c1-29-20-9-8-17(25(32)30-10-3-6-18(15-30)27-26(33)34)13-19(20)28-24(29)21-14-16-5-2-7-22-23(16)31(21)11-4-12-35-22/h2,5,7-9,13-14,18,27H,3-4,6,10-12,15H2,1H3,(H,33,34)/t18-/m1/s1
InChIKeyCOJCHOCIULJHAF-GOSISDBHSA-N
XLogP3.85
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone
CID 135355581
[(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355666
[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355683
[(3R)-1-[2-(1-ethyl-6-methoxyindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703113
[(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122702958
[1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703087
tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927583
tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927598
[1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703171
benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 134219551
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(1-propan-2-ylindol-2-yl)benzimidazol-5-yl]methanone
CID 135355682

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 135355713) is [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is Cn1c(-c2cc3cccc4c3n2CCCO4)nc2cc(C(=O)N3CCC[C@@H](NC(=O)O)C3)ccc21.
What is the InChIKey of [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The InChIKey is COJCHOCIULJHAF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-29-20-9-8-17(25(32)30-10-3-6-18(15-30)27-26(33)34)13-19(20)28-24(29)21-14-16-5-2-7-22-23(16)31(21)11-4-12-35-22/h2,5,7-9,13-14,18,27H,3-4,6,10-12,15H2,1H3,(H,33,34)/t18-/m1/s1.
What are the key properties of [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
[(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 473.53 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 135355713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).