(5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid

C29H33N3O3 — CID 70952832

IUPAC(5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N(CCC(CC(C)(C)C#N)c1ccccc1)C(=O)O
InChIInChI=1S/C29H33N3O3/c1-21(22-10-12-24(13-11-22)26-14-15-27(33)31(4)19-26)32(28(34)35)17-16-25(18-29(2,3)20-30)23-8-6-5-7-9-23/h5-15,19,21,25H,16-18H2,1-4H3,(H,34,35)/t21-,25?/m0/s1
InChIKeyFWWLSCIDFQOBJE-BWDMCYIDSA-N
MW471.60 g/mol
LogP6.21
Rot. Bonds9

About (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid

(5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid (PubChem CID 70952832) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name(5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid
PubChem CID70952832
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N(CCC(CC(C)(C)C#N)c1ccccc1)C(=O)O
InChIInChI=1S/C29H33N3O3/c1-21(22-10-12-24(13-11-22)26-14-15-27(33)31(4)19-26)32(28(34)35)17-16-25(18-29(2,3)20-30)23-8-6-5-7-9-23/h5-15,19,21,25H,16-18H2,1-4H3,(H,34,35)/t21-,25?/m0/s1
InChIKeyFWWLSCIDFQOBJE-BWDMCYIDSA-N
XLogP6.21
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid?
The IUPAC name of (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid (CID 70952832) is (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N(CCC(CC(C)(C)C#N)c1ccccc1)C(=O)O.
What is the InChIKey of (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid?
The InChIKey is FWWLSCIDFQOBJE-BWDMCYIDSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21(22-10-12-24(13-11-22)26-14-15-27(33)31(4)19-26)32(28(34)35)17-16-25(18-29(2,3)20-30)23-8-6-5-7-9-23/h5-15,19,21,25H,16-18H2,1-4H3,(H,34,35)/t21-,25?/m0/s1.
What are the key properties of (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid?
(5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid has a molecular weight of 471.60 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 70952832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).