cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide

C31H40N4O3 — CID 66616028

About cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide

cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide (PubChem CID 66616028) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
• PubChem CID: 66616028
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
• SMILES: CN[C@@H]1CC[C@H](C(=O)NC(Cc2ccccc2)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1
• InChI: InChI=1S/C31H40N4O3/c1-31(2)25-11-7-8-12-27(25)35(30(31)38)24-15-17-34(18-16-24)29(37)26(19-21-9-5-4-6-10-21)33-28(36)22-13-14-23(20-22)32-3/h4-12,22-24,26,32H,13-20H2,1-3H3,(H,33,36)/t22-,23+,26?/m0/s1
• InChIKey: YKNQPCWZGNAZAW-MXKXXCEUSA-N
• XLogP: 3.42
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide (CID 66616028) is cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide is CN[C@@H]1CC[C@H](C(=O)NC(Cc2ccccc2)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1.

What is the InChIKey of cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?

The InChIKey is YKNQPCWZGNAZAW-MXKXXCEUSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-31(2)25-11-7-8-12-27(25)35(30(31)38)24-15-17-34(18-16-24)29(37)26(19-21-9-5-4-6-10-21)33-28(36)22-13-14-23(20-22)32-3/h4-12,22-24,26,32H,13-20H2,1-3H3,(H,33,36)/t22-,23+,26?/m0/s1.

What are the key properties of cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?

cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 66616028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).