[(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

C19H24N2O4 — CID 10991550

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] N-pyridin-2-ylcarbamate
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](OC(=O)Nc3ccccn3)[C@@H]12
InChIInChI=1S/C19H24N2O4/c1-11-16-14(18(22)24-11)10-12-6-2-3-7-13(12)17(16)25-19(23)21-15-8-4-5-9-20-15/h4-5,8-9,11-14,16-17H,2-3,6-7,10H2,1H3,(H,20,21,23)/t11-,12+,13-,14-,16-,17+/m0/s1
InChIKeyZOALMTIAZVOELT-HGCAEMCISA-N
MW344.41 g/mol
LogP3.39
Rot. Bonds2

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] N-pyridin-2-ylcarbamate

[(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 (PubChem CID 10991550) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 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] N-pyridin-2-ylcarbamate.

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] N-pyridin-2-ylcarbamate
PubChem CID10991550
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
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] N-pyridin-2-ylcarbamate
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](OC(=O)Nc3ccccn3)[C@@H]12
InChIInChI=1S/C19H24N2O4/c1-11-16-14(18(22)24-11)10-12-6-2-3-7-13(12)17(16)25-19(23)21-15-8-4-5-9-20-15/h4-5,8-9,11-14,16-17H,2-3,6-7,10H2,1H3,(H,20,21,23)/t11-,12+,13-,14-,16-,17+/m0/s1
InChIKeyZOALMTIAZVOELT-HGCAEMCISA-N
XLogP3.39
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.39
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] N-pyridin-2-ylcarbamate with MolForge

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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
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-3-[(5-fluoro-2-pyridyl)amino]-3-oxo-prop-1-enyl]-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid
CID 86575019
3beta-O-(3',3'-Dimethylsuccinyl)-21-oxolup-18-en-28-oic acid N-pyridin-2-yl-acetamide
CID 44131504
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-(2-pyridylamino)prop-1-enyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid
CID 86575046
(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[4-(2-pyridyl)piperazin-1-yl]methyl} decahydronaphtho[2,3-b]furan-2-one
CID 25420769
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-(2-pyridylcarbamoylamino)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid
CID 71589821
[(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
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 44137872
2-[1-(6-Tert-butoxycarbonylamino-pyridin-3-yl)-2-phenyl-ethyl]-malonic acid diethyl ester
CID 54032899
2-[(6-Tert-butoxycarbonylamino-pyridin-3-yl)-phenyl-methyl]-malonic acid diethyl ester
CID 54434651
Ethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]butanoate
CID 54548263
Tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate
CID 59275112

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] N-pyridin-2-ylcarbamate?
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] N-pyridin-2-ylcarbamate (CID 10991550) 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] N-pyridin-2-ylcarbamate.
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] N-pyridin-2-ylcarbamate?
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] N-pyridin-2-ylcarbamate is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](OC(=O)Nc3ccccn3)[C@@H]12.
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] N-pyridin-2-ylcarbamate?
The InChIKey is ZOALMTIAZVOELT-HGCAEMCISA-N. The full InChI is InChI=1S/C19H24N2O4/c1-11-16-14(18(22)24-11)10-12-6-2-3-7-13(12)17(16)25-19(23)21-15-8-4-5-9-20-15/h4-5,8-9,11-14,16-17H,2-3,6-7,10H2,1H3,(H,20,21,23)/t11-,12+,13-,14-,16-,17+/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] N-pyridin-2-ylcarbamate?
[(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 has a molecular weight of 344.41 g/mol, XLogP of 3.39, 2 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] N-pyridin-2-ylcarbamate is sourced from PubChem (CID 10991550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).