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

C29H37N5O3 — CID 68863040

IUPAC6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide
SMILESCc1c(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)N[C@]3(C)CCCNC3)cn2)ccc2c1OCC2
InChIInChI=1S/C29H37N5O3/c1-18-24(8-4-19-10-13-37-26(18)19)28(36)32-21-14-22-6-7-23(15-21)34(22)25-9-5-20(16-31-25)27(35)33-29(2)11-3-12-30-17-29/h4-5,8-9,16,21-23,30H,3,6-7,10-15,17H2,1-2H3,(H,32,36)(H,33,35)/t21?,22?,23?,29-/m1/s1
InChIKeyWYEZKSLBMPYBMC-OVQCEMPISA-N
MW503.65 g/mol
LogP3.13
Rot. Bonds5

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

6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide (PubChem CID 68863040) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide
PubChem CID68863040
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide
SMILESCc1c(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)N[C@]3(C)CCCNC3)cn2)ccc2c1OCC2
InChIInChI=1S/C29H37N5O3/c1-18-24(8-4-19-10-13-37-26(18)19)28(36)32-21-14-22-6-7-23(15-21)34(22)25-9-5-20(16-31-25)27(35)33-29(2)11-3-12-30-17-29/h4-5,8-9,16,21-23,30H,3,6-7,10-15,17H2,1-2H3,(H,32,36)(H,33,35)/t21?,22?,23?,29-/m1/s1
InChIKeyWYEZKSLBMPYBMC-OVQCEMPISA-N
XLogP3.13
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide (CID 68863040) is 6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide is Cc1c(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)N[C@]3(C)CCCNC3)cn2)ccc2c1OCC2.
What is the InChIKey of 6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide?
The InChIKey is WYEZKSLBMPYBMC-OVQCEMPISA-N. The full InChI is InChI=1S/C29H37N5O3/c1-18-24(8-4-19-10-13-37-26(18)19)28(36)32-21-14-22-6-7-23(15-21)34(22)25-9-5-20(16-31-25)27(35)33-29(2)11-3-12-30-17-29/h4-5,8-9,16,21-23,30H,3,6-7,10-15,17H2,1-2H3,(H,32,36)(H,33,35)/t21?,22?,23?,29-/m1/s1.
What are the key properties of 6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide?
6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3R)-3-methylpiperidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 68863040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).