6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide

About 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide

6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58917533) has the molecular formula C35H33Cl2N3O4 and a molecular weight of 630.57 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name	6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide
PubChem CID	58917533
Molecular Formula	C35H33Cl2N3O4
Molecular Weight	630.57 g/mol
Exact Mass	629.18
IUPAC Name	6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide
SMILES	O=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(Cl)ccc2o1
InChI	InChI=1S/C35H33Cl2N3O4/c36-26-9-7-23(8-10-26)18-28(38-35(43)33-21-31(41)29-20-27(37)11-12-32(29)44-33)19-24-13-16-39(17-14-24)30-5-2-1-4-25(30)22-40-15-3-6-34(40)42/h1-2,4-5,7-12,19-21,28H,3,6,13-18,22H2,(H,38,43)/t28-/m0/s1
InChIKey	SJSAGYDMPMWXPM-NDEPHWFRSA-N
XLogP	6.79
TPSA	82.86 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide (CID 58917533) is 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

The canonical SMILES for 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide is O=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(Cl)ccc2o1.

What is the InChIKey of 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

The InChIKey is SJSAGYDMPMWXPM-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H33Cl2N3O4/c36-26-9-7-23(8-10-26)18-28(38-35(43)33-21-31(41)29-20-27(37)11-12-32(29)44-33)19-24-13-16-39(17-14-24)30-5-2-1-4-25(30)22-40-15-3-6-34(40)42/h1-2,4-5,7-12,19-21,28H,3,6,13-18,22H2,(H,38,43)/t28-/m0/s1.

What are the key properties of 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 630.57 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).