3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide

C29H34N4O2 — CID 155559896

IUPAC3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide
SMILESC[C@@H]1CN(C2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)C[C@H](C)N1C(=O)C1CCCC1
InChIInChI=1S/C29H34N4O2/c1-19-17-32(18-20(2)33(19)29(35)22-8-3-4-9-22)27-14-13-24-25(27)11-6-12-26(24)31-28(34)23-10-5-7-21(15-23)16-30/h5-7,10-12,15,19-20,22,27H,3-4,8-9,13-14,17-18H2,1-2H3,(H,31,34)/t19-,20+,27?
InChIKeyOMHAPEHZYCIXEF-NNJHRLFQSA-N
MW470.62 g/mol
LogP4.91
Rot. Bonds4

About 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide

3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide (PubChem CID 155559896) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide
PubChem CID155559896
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide
SMILESC[C@@H]1CN(C2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)C[C@H](C)N1C(=O)C1CCCC1
InChIInChI=1S/C29H34N4O2/c1-19-17-32(18-20(2)33(19)29(35)22-8-3-4-9-22)27-14-13-24-25(27)11-6-12-26(24)31-28(34)23-10-5-7-21(15-23)16-30/h5-7,10-12,15,19-20,22,27H,3-4,8-9,13-14,17-18H2,1-2H3,(H,31,34)/t19-,20+,27?
InChIKeyOMHAPEHZYCIXEF-NNJHRLFQSA-N
XLogP4.91
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide?
The IUPAC name of 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide (CID 155559896) is 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide?
The canonical SMILES for 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide is C[C@@H]1CN(C2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)C[C@H](C)N1C(=O)C1CCCC1.
What is the InChIKey of 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide?
The InChIKey is OMHAPEHZYCIXEF-NNJHRLFQSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-19-17-32(18-20(2)33(19)29(35)22-8-3-4-9-22)27-14-13-24-25(27)11-6-12-26(24)31-28(34)23-10-5-7-21(15-23)16-30/h5-7,10-12,15,19-20,22,27H,3-4,8-9,13-14,17-18H2,1-2H3,(H,31,34)/t19-,20+,27?.
What are the key properties of 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide?
3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide has a molecular weight of 470.62 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[(3S,5R)-4-(cyclopentanecarbonyl)-3,5-dimethylpiperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]benzamide is sourced from PubChem (CID 155559896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).