N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride

C27H33ClN4O3 — CID 67404022

IUPACN-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-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(=O)NCC3CC3)cn2)ccc2c1OCC2.Cl
InChIInChI=1S/C27H32N4O3.ClH/c1-16-23(8-4-18-10-11-34-25(16)18)27(33)30-20-12-21-6-7-22(13-20)31(21)24-9-5-19(15-28-24)26(32)29-14-17-2-3-17;/h4-5,8-9,15,17,20-22H,2-3,6-7,10-14H2,1H3,(H,29,32)(H,30,33);1H/t20?,21-,22+;
InChIKeyJLGMZGJARJRGME-BYGZJJSYSA-N
MW497.04 g/mol
LogP3.82
Rot. Bonds6

About N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride

N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride (PubChem CID 67404022) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride
PubChem CID67404022
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC NameN-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-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(=O)NCC3CC3)cn2)ccc2c1OCC2.Cl
InChIInChI=1S/C27H32N4O3.ClH/c1-16-23(8-4-18-10-11-34-25(16)18)27(33)30-20-12-21-6-7-22(13-20)31(21)24-9-5-19(15-28-24)26(32)29-14-17-2-3-17;/h4-5,8-9,15,17,20-22H,2-3,6-7,10-14H2,1H3,(H,29,32)(H,30,33);1H/t20?,21-,22+;
InChIKeyJLGMZGJARJRGME-BYGZJJSYSA-N
XLogP3.82
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride (CID 67404022) is N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-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(=O)NCC3CC3)cn2)ccc2c1OCC2.Cl.
What is the InChIKey of N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride?
The InChIKey is JLGMZGJARJRGME-BYGZJJSYSA-N. The full InChI is InChI=1S/C27H32N4O3.ClH/c1-16-23(8-4-18-10-11-34-25(16)18)27(33)30-20-12-21-6-7-22(13-20)31(21)24-9-5-19(15-28-24)26(32)29-14-17-2-3-17;/h4-5,8-9,15,17,20-22H,2-3,6-7,10-14H2,1H3,(H,29,32)(H,30,33);1H/t20?,21-,22+;.
What are the key properties of N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride?
N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride has a molecular weight of 497.04 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 67404022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).