[(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 N-(6-methyl-2-pyridinyl)carbamate

C21H28N2O4 — CID 139962026

IUPAC[(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 N-(6-methyl-2-pyridinyl)carbamate
SMILESCc1cccc(NC(=O)OC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)n1
InChIInChI=1S/C21H28N2O4/c1-12-6-5-9-18(22-12)23-21(25)26-11-17-15-8-4-3-7-14(15)10-16-19(17)13(2)27-20(16)24/h5-6,9,13-17,19H,3-4,7-8,10-11H2,1-2H3,(H,22,23,25)/t13-,14+,15-,16-,17+,19-/m0/s1
InChIKeyNKYVBNQBSIOGLT-LIKKTTQLSA-N
MW372.47 g/mol
LogP3.94
Rot. Bonds3

About [(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 N-(6-methyl-2-pyridinyl)carbamate

[(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 N-(6-methyl-2-pyridinyl)carbamate (PubChem CID 139962026) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [(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 N-(6-methyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Name[(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 N-(6-methyl-2-pyridinyl)carbamate
PubChem CID139962026
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[(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 N-(6-methyl-2-pyridinyl)carbamate
SMILESCc1cccc(NC(=O)OC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)n1
InChIInChI=1S/C21H28N2O4/c1-12-6-5-9-18(22-12)23-21(25)26-11-17-15-8-4-3-7-14(15)10-16-19(17)13(2)27-20(16)24/h5-6,9,13-17,19H,3-4,7-8,10-11H2,1-2H3,(H,22,23,25)/t13-,14+,15-,16-,17+,19-/m0/s1
InChIKeyNKYVBNQBSIOGLT-LIKKTTQLSA-N
XLogP3.94
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 N-(6-methyl-2-pyridinyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-[(E)-2-(6-methylamino-pyridin-2-yl)-vinyl]-decahydro-naphtho[2,3-c]furan-1-one
CID 11559190
[(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] N-pyridin-2-ylcarbamate
CID 10991550
[(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 N-pyridin-2-ylcarbamate
CID 11810473
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 53775685
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 59975454
(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl)methyl N-pyridin-2-ylcarbamate
CID 73112196
(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl)methyl N-(6-methyl-2-pyridinyl)carbamate
CID 74821468
(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) N-pyridin-2-ylcarbamate
CID 74821739
3-(methoxymethyl)-13-methyl-N-(6-methyl-2-pyridinyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 153622473
tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate
CID 162785717
Cyclohexyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]propanoate
CID 174836036
[(3S,4R)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl] N-pyridin-2-ylcarbamate
CID 10125955

Frequently Asked Questions

What is the IUPAC name of [(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 N-(6-methyl-2-pyridinyl)carbamate?
The IUPAC name of [(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 N-(6-methyl-2-pyridinyl)carbamate (CID 139962026) is [(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 N-(6-methyl-2-pyridinyl)carbamate.
What is the SMILES notation for [(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 N-(6-methyl-2-pyridinyl)carbamate?
The canonical SMILES for [(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 N-(6-methyl-2-pyridinyl)carbamate is Cc1cccc(NC(=O)OC[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 [(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 N-(6-methyl-2-pyridinyl)carbamate?
The InChIKey is NKYVBNQBSIOGLT-LIKKTTQLSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-12-6-5-9-18(22-12)23-21(25)26-11-17-15-8-4-3-7-14(15)10-16-19(17)13(2)27-20(16)24/h5-6,9,13-17,19H,3-4,7-8,10-11H2,1-2H3,(H,22,23,25)/t13-,14+,15-,16-,17+,19-/m0/s1.
What are the key properties of [(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 N-(6-methyl-2-pyridinyl)carbamate?
[(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 N-(6-methyl-2-pyridinyl)carbamate has a molecular weight of 372.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 N-(6-methyl-2-pyridinyl)carbamate is sourced from PubChem (CID 139962026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).