6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid

C23H26N4O4 — CID 67404509

IUPAC6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)O)cn2)c(C)cc1C(N)=O
InChIInChI=1S/C23H26N4O4/c1-12-8-19(13(2)7-18(12)21(24)28)22(29)26-15-9-16-4-5-17(10-15)27(16)20-6-3-14(11-25-20)23(30)31/h3,6-8,11,15-17H,4-5,9-10H2,1-2H3,(H2,24,28)(H,26,29)(H,30,31)/t15?,16-,17+
InChIKeyOLKIFZVWPAHSKU-ALOPSCKCSA-N
MW422.49 g/mol
LogP2.43
Rot. Bonds5

About 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid

6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid (PubChem CID 67404509) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
PubChem CID67404509
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)O)cn2)c(C)cc1C(N)=O
InChIInChI=1S/C23H26N4O4/c1-12-8-19(13(2)7-18(12)21(24)28)22(29)26-15-9-16-4-5-17(10-15)27(16)20-6-3-14(11-25-20)23(30)31/h3,6-8,11,15-17H,4-5,9-10H2,1-2H3,(H2,24,28)(H,26,29)(H,30,31)/t15?,16-,17+
InChIKeyOLKIFZVWPAHSKU-ALOPSCKCSA-N
XLogP2.43
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
CID 67403464
2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
CID 91885503
4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide
CID 67402897
6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 67404170
4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide
CID 67404054
6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride
CID 67405174
[(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 87387260
2,5-dimethyl-4-N-[1-[5-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
CID 71019840
4-N-[(1S,5R)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[3-(propan-2-ylamino)propylamino]benzene-1,4-dicarboxamide
CID 67404176
4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide
CID 67404233
2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
CID 67402493
7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide
CID 67404110

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid (CID 67404509) is 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid is Cc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)O)cn2)c(C)cc1C(N)=O.
What is the InChIKey of 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?
The InChIKey is OLKIFZVWPAHSKU-ALOPSCKCSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-12-8-19(13(2)7-18(12)21(24)28)22(29)26-15-9-16-4-5-17(10-15)27(16)20-6-3-14(11-25-20)23(30)31/h3,6-8,11,15-17H,4-5,9-10H2,1-2H3,(H2,24,28)(H,26,29)(H,30,31)/t15?,16-,17+.
What are the key properties of 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?
6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-3-[(4-carbamoyl-2,5-dimethylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67404509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).