(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

C28H32N6O — CID 92870580

IUPAC(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
SMILESO=C(NCCCN1CCc2ccccc2C1)[C@@H]1CCCN(c2nc3ncccc3n3cccc23)C1
InChIInChI=1S/C28H32N6O/c35-28(30-14-6-15-32-18-12-21-7-1-2-8-22(21)19-32)23-9-4-16-33(20-23)27-25-11-5-17-34(25)24-10-3-13-29-26(24)31-27/h1-3,5,7-8,10-11,13,17,23H,4,6,9,12,14-16,18-20H2,(H,30,35)/t23-/m1/s1
InChIKeyAYPAADDGJYDYMO-HSZRJFAPSA-N
MW468.61 g/mol
LogP3.66
Rot. Bonds6

About (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

(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 (PubChem CID 92870580) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92870580
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name(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
SMILESO=C(NCCCN1CCc2ccccc2C1)[C@@H]1CCCN(c2nc3ncccc3n3cccc23)C1
InChIInChI=1S/C28H32N6O/c35-28(30-14-6-15-32-18-12-21-7-1-2-8-22(21)19-32)23-9-4-16-33(20-23)27-25-11-5-17-34(25)24-10-3-13-29-26(24)31-27/h1-3,5,7-8,10-11,13,17,23H,4,6,9,12,14-16,18-20H2,(H,30,35)/t23-/m1/s1
InChIKeyAYPAADDGJYDYMO-HSZRJFAPSA-N
XLogP3.66
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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
(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
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-(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-(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-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-(3-pyrrolidin-1-ylpropyl)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-4-carboxamide
CID 22522852
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 46275103

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCCN1CCc2ccccc2C1)[C@@H]1CCCN(c2nc3ncccc3n3cccc23)C1.
What is the InChIKey of (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?
The InChIKey is AYPAADDGJYDYMO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32N6O/c35-28(30-14-6-15-32-18-12-21-7-1-2-8-22(21)19-32)23-9-4-16-33(20-23)27-25-11-5-17-34(25)24-10-3-13-29-26(24)31-27/h1-3,5,7-8,10-11,13,17,23H,4,6,9,12,14-16,18-20H2,(H,30,35)/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.61 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92870580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).