7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline

C31H33ClN6 — CID 130348840

IUPAC7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline
SMILESCN1CCN(C2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4n3C=CN(C)C4Cl)C2)CC1
InChIInChI=1S/C31H33ClN6/c1-35-12-15-37(16-13-35)25-18-24(19-25)31-34-28(29-30(32)36(2)14-17-38(29)31)23-9-8-22-10-11-26(33-27(22)20-23)21-6-4-3-5-7-21/h3-11,14,17,20,24-25,30H,12-13,15-16,18-19H2,1-2H3
InChIKeyYDKJRTDVEBCMGX-UHFFFAOYSA-N
MW525.10 g/mol
LogP5.87
Rot. Bonds4

About 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline

7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline (PubChem CID 130348840) has the molecular formula C31H33ClN6 and a molecular weight of 525.10 g/mol. Its IUPAC name is 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline.

Molecular Properties

Compound Name7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline
PubChem CID130348840
Molecular FormulaC31H33ClN6
Molecular Weight525.10 g/mol
Exact Mass524.25
IUPAC Name7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline
SMILESCN1CCN(C2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4n3C=CN(C)C4Cl)C2)CC1
InChIInChI=1S/C31H33ClN6/c1-35-12-15-37(16-13-35)25-18-24(19-25)31-34-28(29-30(32)36(2)14-17-38(29)31)23-9-8-22-10-11-26(33-27(22)20-23)21-6-4-3-5-7-21/h3-11,14,17,20,24-25,30H,12-13,15-16,18-19H2,1-2H3
InChIKeyYDKJRTDVEBCMGX-UHFFFAOYSA-N
XLogP5.87
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[cis-3-(4-Methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 16214946
10-Phenyl-7,8-dihydroimidazo[1,2-a][1,10]phenanthroline
CID 4414550
(8R)-N-methyl-N-[[1-[[(3S)-1-methyl-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11509630
(8S)-N-methyl-N-[[1-[[(3S)-1-methyl-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11524228
(8R)-N-methyl-N-[[1-[[(3R)-1-methyl-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11538665
(8S)-N-methyl-N-[[1-[[(3S)-1-(3-pyridylmethyl)-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11547495
(8S)-N-[[1-[[(3S)-1-isobutyl-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 11619214
3-Cyclobutyl-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11632540
N-methyl-N-[[1-[2-(1-methyl-2-piperidyl)ethyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11676065
N-methyl-N-[[1-[(1-methyl-3-piperidyl)methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11682842
3-[3-[(Dimethylamino)methyl]cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11690914
3-[2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethyl-propan-1-amine
CID 11855437

Frequently Asked Questions

What is the IUPAC name of 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline?
The IUPAC name of 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline (CID 130348840) is 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline.
What is the SMILES notation for 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline?
The canonical SMILES for 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline is CN1CCN(C2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4n3C=CN(C)C4Cl)C2)CC1.
What is the InChIKey of 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline?
The InChIKey is YDKJRTDVEBCMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6/c1-35-12-15-37(16-13-35)25-18-24(19-25)31-34-28(29-30(32)36(2)14-17-38(29)31)23-9-8-22-10-11-26(33-27(22)20-23)21-6-4-3-5-7-21/h3-11,14,17,20,24-25,30H,12-13,15-16,18-19H2,1-2H3.
What are the key properties of 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline?
7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline has a molecular weight of 525.10 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-chloro-7-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-8H-imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline is sourced from PubChem (CID 130348840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).