(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

C25H40N4O2 — CID 56857839

IUPAC(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
SMILESCC(C)CN1C[C@@H](C(=O)NCCCN(C)C)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C25H40N4O2/c1-18(2)15-29-16-21(24(30)26-11-6-12-28(3)4)13-22(17-29)25(31)27-23-10-9-19-7-5-8-20(19)14-23/h9-10,14,18,21-22H,5-8,11-13,15-17H2,1-4H3,(H,26,30)(H,27,31)/t21-,22+/m0/s1
InChIKeyXVNQERYRWQBAEI-FCHUYYIVSA-N
MW428.62 g/mol
LogP2.78
Rot. Bonds9

About (3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide (PubChem CID 56857839) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is (3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
PubChem CID56857839
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
SMILESCC(C)CN1C[C@@H](C(=O)NCCCN(C)C)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C25H40N4O2/c1-18(2)15-29-16-21(24(30)26-11-6-12-28(3)4)13-22(17-29)25(31)27-23-10-9-19-7-5-8-20(19)14-23/h9-10,14,18,21-22H,5-8,11-13,15-17H2,1-4H3,(H,26,30)(H,27,31)/t21-,22+/m0/s1
InChIKeyXVNQERYRWQBAEI-FCHUYYIVSA-N
XLogP2.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[3-(dimethylamino)propyl]-4-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109147286
(3R,5S)-3-N-(2,3-dihydro-1H-inden-5-yl)-5-N,5-N-dimethylpiperidine-3,5-dicarboxamide
CID 56858647
4-N-[4-(dimethylamino)phenyl]-1-N-[3-(dimethylamino)propyl]cyclohexane-1,4-dicarboxamide
CID 109147341
(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
N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]cyclopropanecarboxamide
CID 110459839
1-N-[3-(dimethylamino)propyl]-4-N-(3-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109147342
(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56852094
(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
CID 56852844
4-N-(4-cyanophenyl)-1-N-[3-(dimethylamino)propyl]cyclohexane-1,4-dicarboxamide
CID 109147350
1-acetyl-N-(2,3-dihydro-1H-inden-5-yl)piperidine-4-carboxamide
CID 6468881
5-(cyclopropanecarbonylamino)-N-[3-(dimethylamino)propyl]-2-pyrrolidin-1-ylbenzamide
CID 42757301
(3S,5R)-3-N-cyclopropyl-5-N-(2,3-dihydro-1H-inden-5-yl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
CID 56859918

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide?
The IUPAC name of (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) is (3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide is CC(C)CN1C[C@@H](C(=O)NCCCN(C)C)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1.
What is the InChIKey of (3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide?
The InChIKey is XVNQERYRWQBAEI-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-18(2)15-29-16-21(24(30)26-11-6-12-28(3)4)13-22(17-29)25(31)27-23-10-9-19-7-5-8-20(19)14-23/h9-10,14,18,21-22H,5-8,11-13,15-17H2,1-4H3,(H,26,30)(H,27,31)/t21-,22+/m0/s1.
What are the key properties of (3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide?
(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide has a molecular weight of 428.62 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 56857839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).