(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one

C24H22ClNO4 — CID 41009220

IUPAC(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
SMILESC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)N1CCCCC1
InChIInChI=1S/C24H22ClNO4/c1-23(20(27)15-9-11-16(25)12-10-15)19-17-7-3-4-8-18(17)30-22(29)24(19,23)21(28)26-13-5-2-6-14-26/h3-4,7-12,19H,2,5-6,13-14H2,1H3/t19-,23+,24-/m0/s1
InChIKeyZNMNWHDJTRAREX-IEXUWNMDSA-N
MW423.90 g/mol
LogP4.24
Rot. Bonds3

About (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one

(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one (PubChem CID 41009220) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one.

Molecular Properties

Compound Name(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
PubChem CID41009220
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
SMILESC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)N1CCCCC1
InChIInChI=1S/C24H22ClNO4/c1-23(20(27)15-9-11-16(25)12-10-15)19-17-7-3-4-8-18(17)30-22(29)24(19,23)21(28)26-13-5-2-6-14-26/h3-4,7-12,19H,2,5-6,13-14H2,1H3/t19-,23+,24-/m0/s1
InChIKeyZNMNWHDJTRAREX-IEXUWNMDSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.24
H-Bond Donors ≤ 50
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-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 98067536
(1S,1aR,7bR)-1-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98358806
(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6558674
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6559057
(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98068927
(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98401359
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98071727
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
[3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone
CID 121146566
azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
CID 171133409
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
The IUPAC name of (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one (CID 41009220) is (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one.
What is the SMILES notation for (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
The canonical SMILES for (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one is C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)N1CCCCC1.
What is the InChIKey of (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
The InChIKey is ZNMNWHDJTRAREX-IEXUWNMDSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-23(20(27)15-9-11-16(25)12-10-15)19-17-7-3-4-8-18(17)30-22(29)24(19,23)21(28)26-13-5-2-6-14-26/h3-4,7-12,19H,2,5-6,13-14H2,1H3/t19-,23+,24-/m0/s1.
What are the key properties of (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one has a molecular weight of 423.90 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one is sourced from PubChem (CID 41009220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).