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

C31H40N4O4 — CID 90096640

IUPACcis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
SMILESCN[C@@H]1CC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1
InChIInChI=1S/C31H40N4O4/c1-31(2)25-6-4-5-7-27(25)35(30(31)39)23-14-16-34(17-15-23)29(38)26(18-20-8-12-24(36)13-9-20)33-28(37)21-10-11-22(19-21)32-3/h4-9,12-13,21-23,26,32,36H,10-11,14-19H2,1-3H3,(H,33,37)/t21-,22+,26-/m0/s1
InChIKeyNVWIRSBMFCVGLQ-VRUMLPLGSA-N
MW532.69 g/mol
LogP3.12
Rot. Bonds7

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

cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide (PubChem CID 90096640) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
PubChem CID90096640
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Namecis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
SMILESCN[C@@H]1CC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1
InChIInChI=1S/C31H40N4O4/c1-31(2)25-6-4-5-7-27(25)35(30(31)39)23-14-16-34(17-15-23)29(38)26(18-20-8-12-24(36)13-9-20)33-28(37)21-10-11-22(19-21)32-3/h4-9,12-13,21-23,26,32,36H,10-11,14-19H2,1-3H3,(H,33,37)/t21-,22+,26-/m0/s1
InChIKeyNVWIRSBMFCVGLQ-VRUMLPLGSA-N
XLogP3.12
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide (CID 90096640) is cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide is CN[C@@H]1CC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1.
What is the InChIKey of cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?
The InChIKey is NVWIRSBMFCVGLQ-VRUMLPLGSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-31(2)25-6-4-5-7-27(25)35(30(31)39)23-14-16-34(17-15-23)29(38)26(18-20-8-12-24(36)13-9-20)33-28(37)21-10-11-22(19-21)32-3/h4-9,12-13,21-23,26,32,36H,10-11,14-19H2,1-3H3,(H,33,37)/t21-,22+,26-/m0/s1.
What are the key properties of cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?
cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 90096640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).