(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C27H35N7O — CID 92690049

IUPAC(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C27H35N7O/c35-27(28-12-16-32-15-11-20-7-3-4-8-21(20)17-32)22-9-6-13-33(18-22)25-24-26(30-19-29-25)34-14-5-1-2-10-23(34)31-24/h3-4,7-8,19,22H,1-2,5-6,9-18H2,(H,28,35)/t22-/m1/s1
InChIKeyHNONIQNHQYIOTR-JOCHJYFZSA-N
MW473.63 g/mol
LogP2.94
Rot. Bonds5

About (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 92690049) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
PubChem CID92690049
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C27H35N7O/c35-27(28-12-16-32-15-11-20-7-3-4-8-21(20)17-32)22-9-6-13-33(18-22)25-24-26(30-19-29-25)34-14-5-1-2-10-23(34)31-24/h3-4,7-8,19,22H,1-2,5-6,9-18H2,(H,28,35)/t22-/m1/s1
InChIKeyHNONIQNHQYIOTR-JOCHJYFZSA-N
XLogP2.94
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912343
N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912264
N-[3-(diethylamino)propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912242
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912538
N-[2-[butyl(ethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912257
N-[(2-ethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912267
N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912300
N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912336
N-(6-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912219
N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912362
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912276
N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912350

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 92690049) is (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is O=C(NCCN1CCc2ccccc2C1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1.
What is the InChIKey of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The InChIKey is HNONIQNHQYIOTR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35N7O/c35-27(28-12-16-32-15-11-20-7-3-4-8-21(20)17-32)22-9-6-13-33(18-22)25-24-26(30-19-29-25)34-14-5-1-2-10-23(34)31-24/h3-4,7-8,19,22H,1-2,5-6,9-18H2,(H,28,35)/t22-/m1/s1.
What are the key properties of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 473.63 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92690049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).