[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone

C26H30Cl2N2O5 — CID 93150211

IUPAC[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1cc([C@@H]2CN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C26H30Cl2N2O5/c1-33-22-11-16(12-23(34-2)24(22)35-3)19-14-30(25(31)18-8-7-17(27)13-21(18)28)15-20(19)26(32)29-9-5-4-6-10-29/h7-8,11-13,19-20H,4-6,9-10,14-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyQVRNINJQGGBMMS-VQTJNVASSA-N
MW521.44 g/mol
LogP4.89
Rot. Bonds6

About [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone

[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 93150211) has the molecular formula C26H30Cl2N2O5 and a molecular weight of 521.44 g/mol. Its IUPAC name is [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
PubChem CID93150211
Molecular FormulaC26H30Cl2N2O5
Molecular Weight521.44 g/mol
Exact Mass520.15
IUPAC Name[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1cc([C@@H]2CN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C26H30Cl2N2O5/c1-33-22-11-16(12-23(34-2)24(22)35-3)19-14-30(25(31)18-8-7-17(27)13-21(18)28)15-20(19)26(32)29-9-5-4-6-10-29/h7-8,11-13,19-20H,4-6,9-10,14-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyQVRNINJQGGBMMS-VQTJNVASSA-N
XLogP4.89
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680661
[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93150155
[(3S,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154894
1-(2,4-dichlorobenzoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680682
3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 93150194
[1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42826342
[1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42825796
[1-(3-chlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42826347
[1-(2-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 42681993
[(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93154383
(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149868
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone (CID 93150211) is [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone is COc1cc([C@@H]2CN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2C(=O)N2CCCCC2)cc(OC)c1OC.
What is the InChIKey of [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is QVRNINJQGGBMMS-VQTJNVASSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5/c1-33-22-11-16(12-23(34-2)24(22)35-3)19-14-30(25(31)18-8-7-17(27)13-21(18)28)15-20(19)26(32)29-9-5-4-6-10-29/h7-8,11-13,19-20H,4-6,9-10,14-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 521.44 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 93150211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).