1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide

C27H29NO4 — CID 22511200

IUPAC1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
SMILESCc1ccc(CCNC(=O)c2oc3ccc4c(c3c2C)C(=O)CC2(CCCCC2)O4)cc1
InChIInChI=1S/C27H29NO4/c1-17-6-8-19(9-7-17)12-15-28-26(30)25-18(2)23-21(31-25)10-11-22-24(23)20(29)16-27(32-22)13-4-3-5-14-27/h6-11H,3-5,12-16H2,1-2H3,(H,28,30)
InChIKeyWYBMVJWGCVXCGV-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.69
Rot. Bonds4

About 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide

1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide (PubChem CID 22511200) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
PubChem CID22511200
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
SMILESCc1ccc(CCNC(=O)c2oc3ccc4c(c3c2C)C(=O)CC2(CCCCC2)O4)cc1
InChIInChI=1S/C27H29NO4/c1-17-6-8-19(9-7-17)12-15-28-26(30)25-18(2)23-21(31-25)10-11-22-24(23)20(29)16-27(32-22)13-4-3-5-14-27/h6-11H,3-5,12-16H2,1-2H3,(H,28,30)
InChIKeyWYBMVJWGCVXCGV-UHFFFAOYSA-N
XLogP5.69
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
CID 22511366
N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
CID 92703664
1-methyl-N-(2-methylphenyl)-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
CID 22511190
N-[2-(4-chlorophenyl)ethyl]-7-ethyl-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 23601780
N-(2,4-difluorophenyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
CID 22511179
N-(4-fluoro-2-methylphenyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
CID 22511390
methyl 2-[(1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclopentane]-2-carbonyl)amino]benzoate
CID 22511287
(7S)-N-[2-(3,4-diethoxyphenyl)ethyl]-7-ethyl-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669229
1-methyl-2-(4-phenylpiperazine-1-carbonyl)spiro[8H-furo[3,2-f]chromene-7,1'-cyclopentane]-9-one
CID 22511267
N-cyclopentyl-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 20886050
N-(2-chlorophenyl)-1,4'-dimethyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
CID 22511239
(7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669108

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide (CID 22511200) is 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide is Cc1ccc(CCNC(=O)c2oc3ccc4c(c3c2C)C(=O)CC2(CCCCC2)O4)cc1.
What is the InChIKey of 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide?
The InChIKey is WYBMVJWGCVXCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-17-6-8-19(9-7-17)12-15-28-26(30)25-18(2)23-21(31-25)10-11-22-24(23)20(29)16-27(32-22)13-4-3-5-14-27/h6-11H,3-5,12-16H2,1-2H3,(H,28,30).
What are the key properties of 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide?
1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 22511200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).