N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide

C21H28N2O3 — CID 10915280

IUPACN-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)n1
InChIInChI=1S/C21H28N2O3/c1-12-6-5-9-18(23-12)20(24)22-11-17-15-8-4-3-7-14(15)10-16-19(17)13(2)26-21(16)25/h5-6,9,13-17,19H,3-4,7-8,10-11H2,1-2H3,(H,22,24)/t13-,14+,15-,16-,17+,19-/m0/s1
InChIKeyMCHNSDOLKLNHKU-LIKKTTQLSA-N
MW356.47 g/mol
LogP3.12
Rot. Bonds3

About N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide

N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide (PubChem CID 10915280) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide
PubChem CID10915280
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)n1
InChIInChI=1S/C21H28N2O3/c1-12-6-5-9-18(23-12)20(24)22-11-17-15-8-4-3-7-14(15)10-16-19(17)13(2)26-21(16)25/h5-6,9,13-17,19H,3-4,7-8,10-11H2,1-2H3,(H,22,24)/t13-,14+,15-,16-,17+,19-/m0/s1
InChIKeyMCHNSDOLKLNHKU-LIKKTTQLSA-N
XLogP3.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-Cyclohexyl-pyridine-2-carbonyl)-amino]-cyclohexanecarboxylic acid methyl ester
CID 71087556
N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide
CID 28963097
N-(7-methoxy-3-bicyclo[3.3.1]nonanyl)-6-methylpyridine-2-carboxamide
CID 68305028
N-[(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl)methyl]pyridine-2-carboxamide
CID 74822414
6-methyl-N-[(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl)methyl]pyridine-2-carboxamide
CID 74822954
N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide
CID 139962024
N-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-[2-(oxolan-2-yl)ethyl]pyridine-2-carboxamide
CID 143761523
N-[[(3S,4R)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide
CID 10172180
6-methyl-N-[[(3S,4R)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide
CID 10309035
N-[[(4R)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide
CID 42619690
6-methyl-N-[[(4R)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide
CID 42622896
Propan-2-yl 3-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoate
CID 46643370

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide (CID 10915280) is N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)n1.
What is the InChIKey of N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is MCHNSDOLKLNHKU-LIKKTTQLSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-12-6-5-9-18(23-12)20(24)22-11-17-15-8-4-3-7-14(15)10-16-19(17)13(2)26-21(16)25/h5-6,9,13-17,19H,3-4,7-8,10-11H2,1-2H3,(H,22,24)/t13-,14+,15-,16-,17+,19-/m0/s1.
What are the key properties of N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide?
N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 10915280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).