(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

C30H39N3O4 — CID 56852844

IUPAC(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)N3CCCCC3)C2)cc1OC
InChIInChI=1S/C30H39N3O4/c1-36-27-12-9-21(15-28(27)37-2)18-32-19-24(16-25(20-32)30(35)33-13-4-3-5-14-33)29(34)31-26-11-10-22-7-6-8-23(22)17-26/h9-12,15,17,24-25H,3-8,13-14,16,18-20H2,1-2H3,(H,31,34)/t24-,25+/m1/s1
InChIKeyVTBUJQLCRIMTBD-RPBOFIJWSA-N
MW505.66 g/mol
LogP4.28
Rot. Bonds7

About (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide (PubChem CID 56852844) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
PubChem CID56852844
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)N3CCCCC3)C2)cc1OC
InChIInChI=1S/C30H39N3O4/c1-36-27-12-9-21(15-28(27)37-2)18-32-19-24(16-25(20-32)30(35)33-13-4-3-5-14-33)29(34)31-26-11-10-22-7-6-8-23(22)17-26/h9-12,15,17,24-25H,3-8,13-14,16,18-20H2,1-2H3,(H,31,34)/t24-,25+/m1/s1
InChIKeyVTBUJQLCRIMTBD-RPBOFIJWSA-N
XLogP4.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
(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
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
CID 56859180
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56855950
(3S,5R)-3-N-cyclopropyl-5-N-(2,3-dihydro-1H-inden-5-yl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
CID 56859918
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 56857708
1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9474993
(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56852094
(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[2-(1H-indol-3-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
CID 56859027
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 108762043
(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56858639

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide (CID 56852844) is (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide is COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)N3CCCCC3)C2)cc1OC.
What is the InChIKey of (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is VTBUJQLCRIMTBD-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-36-27-12-9-21(15-28(27)37-2)18-32-19-24(16-25(20-32)30(35)33-13-4-3-5-14-33)29(34)31-26-11-10-22-7-6-8-23(22)17-26/h9-12,15,17,24-25H,3-8,13-14,16,18-20H2,1-2H3,(H,31,34)/t24-,25+/m1/s1.
What are the key properties of (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide?
(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 56852844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).