(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide

C30H40N4O2 — CID 56852094

IUPAC(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESCN(C)C1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(CCc3ccccc3)C2)C1
InChIInChI=1S/C30H40N4O2/c1-32(2)28-14-16-34(21-28)30(36)26-17-25(19-33(20-26)15-13-22-7-4-3-5-8-22)29(35)31-27-12-11-23-9-6-10-24(23)18-27/h3-5,7-8,11-12,18,25-26,28H,6,9-10,13-17,19-21H2,1-2H3,(H,31,35)/t25-,26+,28?/m1/s1
InChIKeyXVCIVGOHEMEDKX-OQKNHUCHSA-N
MW488.68 g/mol
LogP3.46
Rot. Bonds7

About (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide

(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 56852094) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID56852094
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESCN(C)C1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(CCc3ccccc3)C2)C1
InChIInChI=1S/C30H40N4O2/c1-32(2)28-14-16-34(21-28)30(36)26-17-25(19-33(20-26)15-13-22-7-4-3-5-8-22)29(35)31-27-12-11-23-9-6-10-24(23)18-27/h3-5,7-8,11-12,18,25-26,28H,6,9-10,13-17,19-21H2,1-2H3,(H,31,35)/t25-,26+,28?/m1/s1
InChIKeyXVCIVGOHEMEDKX-OQKNHUCHSA-N
XLogP3.46
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-3-N-cyclopropyl-5-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
CID 56858429
(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
CID 56852844
1-acetyl-N-(2,3-dihydro-1H-inden-5-yl)piperidine-4-carboxamide
CID 6468881
(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
CID 56858906
(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
CID 56857839
(3S,5R)-3-N-cyclopropyl-5-N-(2,3-dihydro-1H-inden-5-yl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
CID 56859918
N-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanamide
CID 4239191
1,1-dimethyl-3-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]urea
CID 110443867
(3R,5S)-3-N-(2,3-dihydro-1H-inden-5-yl)-5-N,5-N-dimethylpiperidine-3,5-dicarboxamide
CID 56858647
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 111431168
(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[(3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
CID 56852056
(3R)-N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-1-benzylpiperidine-3-carboxamide
CID 95351102

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide (CID 56852094) is (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide is CN(C)C1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(CCc3ccccc3)C2)C1.
What is the InChIKey of (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is XVCIVGOHEMEDKX-OQKNHUCHSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-32(2)28-14-16-34(21-28)30(36)26-17-25(19-33(20-26)15-13-22-7-4-3-5-8-22)29(35)31-27-12-11-23-9-6-10-24(23)18-27/h3-5,7-8,11-12,18,25-26,28H,6,9-10,13-17,19-21H2,1-2H3,(H,31,35)/t25-,26+,28?/m1/s1.
What are the key properties of (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56852094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).