(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

C20H26N2O4 — CID 73112196

IUPAC(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
SMILESCC1OC(=O)C2CC3CCCCC3C(COC(=O)Nc3ccccn3)C12
InChIInChI=1S/C20H26N2O4/c1-12-18-15(19(23)26-12)10-13-6-2-3-7-14(13)16(18)11-25-20(24)22-17-8-4-5-9-21-17/h4-5,8-9,12-16,18H,2-3,6-7,10-11H2,1H3,(H,21,22,24)
InChIKeySCJDEBBVYIMCDA-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.63
Rot. Bonds3

About (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

(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 (PubChem CID 73112196) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73112196
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(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
SMILESCC1OC(=O)C2CC3CCCCC3C(COC(=O)Nc3ccccn3)C12
InChIInChI=1S/C20H26N2O4/c1-12-18-15(19(23)26-12)10-13-6-2-3-7-14(13)16(18)11-25-20(24)22-17-8-4-5-9-21-17/h4-5,8-9,12-16,18H,2-3,6-7,10-11H2,1H3,(H,21,22,24)
InChIKeySCJDEBBVYIMCDA-UHFFFAOYSA-N
XLogP3.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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
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
[(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
Ethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]butanoate
CID 54548263
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[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate
CID 59819552
methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate
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4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 68066332
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 68392997
Diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate
CID 70070953

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1OC(=O)C2CC3CCCCC3C(COC(=O)Nc3ccccn3)C12.
What is the InChIKey of (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?
The InChIKey is SCJDEBBVYIMCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-12-18-15(19(23)26-12)10-13-6-2-3-7-14(13)16(18)11-25-20(24)22-17-8-4-5-9-21-17/h4-5,8-9,12-16,18H,2-3,6-7,10-11H2,1H3,(H,21,22,24).
What are the key properties of (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?
(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 has a molecular weight of 358.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73112196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).