(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

C26H27NO4 — CID 98067543

IUPAC(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESCC[C@@]1(C(=O)c2ccccc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1
InChIInChI=1S/C26H27NO4/c1-2-25(22(28)17-11-5-3-6-12-17)21-19-15-9-10-16-20(19)31-24(30)26(21,25)23(29)27-18-13-7-4-8-14-18/h3,5-6,9-12,15-16,18,21H,2,4,7-8,13-14H2,1H3,(H,27,29)/t21-,25+,26+/m1/s1
InChIKeyWBOUPZUKBFOFPB-NYMACZPPSA-N
MW417.51 g/mol
LogP4.42
Rot. Bonds5

About (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (PubChem CID 98067543) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.

Molecular Properties

Compound Name(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
PubChem CID98067543
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESCC[C@@]1(C(=O)c2ccccc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1
InChIInChI=1S/C26H27NO4/c1-2-25(22(28)17-11-5-3-6-12-17)21-19-15-9-10-16-20(19)31-24(30)26(21,25)23(29)27-18-13-7-4-8-14-18/h3,5-6,9-12,15-16,18,21H,2,4,7-8,13-14H2,1H3,(H,27,29)/t21-,25+,26+/m1/s1
InChIKeyWBOUPZUKBFOFPB-NYMACZPPSA-N
XLogP4.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98068927
(1S,1aR,7bR)-1-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98358806
(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98401359
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
(1S,1aS,7bS)-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 7586863
N-cyclohexyl-9H-xanthene-9-carboxamide
CID 718107
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6558674
(1R,1aS,7bR)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 98067536
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 41009220

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The IUPAC name of (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (CID 98067543) is (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.
What is the SMILES notation for (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The canonical SMILES for (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is CC[C@@]1(C(=O)c2ccccc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1.
What is the InChIKey of (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The InChIKey is WBOUPZUKBFOFPB-NYMACZPPSA-N. The full InChI is InChI=1S/C26H27NO4/c1-2-25(22(28)17-11-5-3-6-12-17)21-19-15-9-10-16-20(19)31-24(30)26(21,25)23(29)27-18-13-7-4-8-14-18/h3,5-6,9-12,15-16,18,21H,2,4,7-8,13-14H2,1H3,(H,27,29)/t21-,25+,26+/m1/s1.
What are the key properties of (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is sourced from PubChem (CID 98067543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).