N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide

C28H30N2O — CID 58408214

IUPACN-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)N[C@H]2CC[C@H]3C(Cc4cccc(-c5ccccc5)c4)CC[C@@H]23)c1
InChIInChI=1S/C28H30N2O/c1-19-14-24(18-29-17-19)28(31)30-27-13-12-25-23(10-11-26(25)27)16-20-6-5-9-22(15-20)21-7-3-2-4-8-21/h2-9,14-15,17-18,23,25-27H,10-13,16H2,1H3,(H,30,31)/t23?,25-,26+,27-/m0/s1
InChIKeyCACMVZQIOLGZMC-UBSKWHBCSA-N
MW410.56 g/mol
LogP5.83
Rot. Bonds5

About N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide

N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide (PubChem CID 58408214) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide
PubChem CID58408214
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC NameN-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)N[C@H]2CC[C@H]3C(Cc4cccc(-c5ccccc5)c4)CC[C@@H]23)c1
InChIInChI=1S/C28H30N2O/c1-19-14-24(18-29-17-19)28(31)30-27-13-12-25-23(10-11-26(25)27)16-20-6-5-9-22(15-20)21-7-3-2-4-8-21/h2-9,14-15,17-18,23,25-27H,10-13,16H2,1H3,(H,30,31)/t23?,25-,26+,27-/m0/s1
InChIKeyCACMVZQIOLGZMC-UBSKWHBCSA-N
XLogP5.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide with MolForge

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Related Compounds

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CID 175896521
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CID 58408182
(5-methyl-3-pyridinyl)-(4-phenylphenyl)methanone
CID 105103449
cis-(1S,3R)-3-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675656
N-cyclopropyl-5-(4-phenylphenyl)pyridine-3-carboxamide
CID 42845850
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-5-methylpyridine-3-carboxamide
CID 114302241
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-[(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-fluoropyridine-3-carboxamide
CID 98887099
N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-5-methylpyridine-3-carboxamide
CID 110125986
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-5-methylpyridine-3-carboxamide
CID 110125585
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
[(3R,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124794762

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide (CID 58408214) is N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide is Cc1cncc(C(=O)N[C@H]2CC[C@H]3C(Cc4cccc(-c5ccccc5)c4)CC[C@@H]23)c1.
What is the InChIKey of N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide?
The InChIKey is CACMVZQIOLGZMC-UBSKWHBCSA-N. The full InChI is InChI=1S/C28H30N2O/c1-19-14-24(18-29-17-19)28(31)30-27-13-12-25-23(10-11-26(25)27)16-20-6-5-9-22(15-20)21-7-3-2-4-8-21/h2-9,14-15,17-18,23,25-27H,10-13,16H2,1H3,(H,30,31)/t23?,25-,26+,27-/m0/s1.
What are the key properties of N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide?
N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide has a molecular weight of 410.56 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,6aR)-4-[(3-phenylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 58408214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).