6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

C29H31ClN4O3 — CID 66910704

IUPAC6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(-c2ccccc2)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(N)=O)cn1
InChIInChI=1S/C29H31ClN4O3/c1-29(2,37-25-12-8-19(14-24(25)30)18-6-4-3-5-7-18)28(36)33-21-15-22-10-11-23(16-21)34(22)26-13-9-20(17-32-26)27(31)35/h3-9,12-14,17,21-23H,10-11,15-16H2,1-2H3,(H2,31,35)(H,33,36)/t21?,22-,23+
InChIKeyOQLXIHGIWNUQNX-NOTZXAQLSA-N
MW519.05 g/mol
LogP4.97
Rot. Bonds7

About 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 66910704) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
PubChem CID66910704
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC Name6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(-c2ccccc2)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(N)=O)cn1
InChIInChI=1S/C29H31ClN4O3/c1-29(2,37-25-12-8-19(14-24(25)30)18-6-4-3-5-7-18)28(36)33-21-15-22-10-11-23(16-21)34(22)26-13-9-20(17-32-26)27(31)35/h3-9,12-14,17,21-23H,10-11,15-16H2,1-2H3,(H2,31,35)(H,33,36)/t21?,22-,23+
InChIKeyOQLXIHGIWNUQNX-NOTZXAQLSA-N
XLogP4.97
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 66910704) is 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is CC(C)(Oc1ccc(-c2ccccc2)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(N)=O)cn1.
What is the InChIKey of 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
The InChIKey is OQLXIHGIWNUQNX-NOTZXAQLSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-29(2,37-25-12-8-19(14-24(25)30)18-6-4-3-5-7-18)28(36)33-21-15-22-10-11-23(16-21)34(22)26-13-9-20(17-32-26)27(31)35/h3-9,12-14,17,21-23H,10-11,15-16H2,1-2H3,(H2,31,35)(H,33,36)/t21?,22-,23+.
What are the key properties of 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66910704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).