6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride

C23H25ClN4O3 — CID 67405174

IUPAC6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(N)=O)cn2)ccc2ccoc12.Cl
InChIInChI=1S/C23H24N4O3.ClH/c1-13-19(6-2-14-8-9-30-21(13)14)23(29)26-16-10-17-4-5-18(11-16)27(17)20-7-3-15(12-25-20)22(24)28;/h2-3,6-9,12,16-18H,4-5,10-11H2,1H3,(H2,24,28)(H,26,29);1H/t16?,17-,18+;
InChIKeyQGFMXMBLOPEUHQ-KUZYQSSXSA-N
MW440.93 g/mol
LogP3.59
Rot. Bonds4

About 6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride

6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride (PubChem CID 67405174) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride
PubChem CID67405174
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(N)=O)cn2)ccc2ccoc12.Cl
InChIInChI=1S/C23H24N4O3.ClH/c1-13-19(6-2-14-8-9-30-21(13)14)23(29)26-16-10-17-4-5-18(11-16)27(17)20-7-3-15(12-25-20)22(24)28;/h2-3,6-9,12,16-18H,4-5,10-11H2,1H3,(H2,24,28)(H,26,29);1H/t16?,17-,18+;
InChIKeyQGFMXMBLOPEUHQ-KUZYQSSXSA-N
XLogP3.59
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 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) is 6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride is Cc1c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(N)=O)cn2)ccc2ccoc12.Cl.
What is the InChIKey of 6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride?
The InChIKey is QGFMXMBLOPEUHQ-KUZYQSSXSA-N. The full InChI is InChI=1S/C23H24N4O3.ClH/c1-13-19(6-2-14-8-9-30-21(13)14)23(29)26-16-10-17-4-5-18(11-16)27(17)20-7-3-15(12-25-20)22(24)28;/h2-3,6-9,12,16-18H,4-5,10-11H2,1H3,(H2,24,28)(H,26,29);1H/t16?,17-,18+;.
What are the key properties of 6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride?
6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride has a molecular weight of 440.93 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-3-[(7-methyl-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 67405174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).