(3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide

C30H36N6O — CID 92870585

IUPAC(3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(c2nc3ncccc3n3cccc23)C1
InChIInChI=1S/C30H36N6O/c37-30(32-15-20-34-18-12-24(13-19-34)21-23-7-2-1-3-8-23)25-9-5-16-35(22-25)29-27-11-6-17-36(27)26-10-4-14-31-28(26)33-29/h1-4,6-8,10-11,14,17,24-25H,5,9,12-13,15-16,18-22H2,(H,32,37)/t25-/m0/s1
InChIKeyMLLPUZDRIBRYDN-VWLOTQADSA-N
MW496.66 g/mol
LogP4.17
Rot. Bonds7

About (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide

(3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide (PubChem CID 92870585) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
PubChem CID92870585
Molecular FormulaC30H36N6O
Molecular Weight496.66 g/mol
Exact Mass496.30
IUPAC Name(3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(c2nc3ncccc3n3cccc23)C1
InChIInChI=1S/C30H36N6O/c37-30(32-15-20-34-18-12-24(13-19-34)21-23-7-2-1-3-8-23)25-9-5-16-35(22-25)29-27-11-6-17-36(27)26-10-4-14-31-28(26)33-29/h1-4,6-8,10-11,14,17,24-25H,5,9,12-13,15-16,18-22H2,(H,32,37)/t25-/m0/s1
InChIKeyMLLPUZDRIBRYDN-VWLOTQADSA-N
XLogP4.17
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(2-pyrrolidin-1-ylethyl)-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 92870571
N-[3-(azepan-1-yl)propyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 46328210
(3R)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 92870580
(3R)-N-(3-morpholin-4-ylpropyl)-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 92870508
N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 46328213
N-[(2-ethoxyphenyl)methyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 46328215
(3S)-N-[(2-methoxyphenyl)methyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 92870531
(3S)-N-[(3-methoxyphenyl)methyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 92870533
N-(2-phenylethyl)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxamide
CID 22522896
N-(2-methylphenyl)-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 46328176
(3S)-N-(3,4-dimethylphenyl)-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 92870513
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 46328224

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide (CID 92870585) is (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide is O=C(NCCN1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(c2nc3ncccc3n3cccc23)C1.
What is the InChIKey of (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide?
The InChIKey is MLLPUZDRIBRYDN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N6O/c37-30(32-15-20-34-18-12-24(13-19-34)21-23-7-2-1-3-8-23)25-9-5-16-35(22-25)29-27-11-6-17-36(27)26-10-4-14-31-28(26)33-29/h1-4,6-8,10-11,14,17,24-25H,5,9,12-13,15-16,18-22H2,(H,32,37)/t25-/m0/s1.
What are the key properties of (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide?
(3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92870585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).