2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one

C26H24ClN5O — CID 135566787

IUPAC2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC1(C)Cc2cc(Cl)ccc2/C(=N/[C@@H](Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)N1
InChIInChI=1S/C26H24ClN5O/c1-26(2)14-17-13-18(27)8-9-19(17)23(32-26)30-22(12-16-6-4-3-5-7-16)24-29-21-10-11-28-15-20(21)25(33)31-24/h3-11,13,15,22H,12,14H2,1-2H3,(H,30,32)(H,29,31,33)/t22-/m0/s1
InChIKeyDQYKHJYAOKSEPD-QFIPXVFZSA-N
MW457.97 g/mol
LogP4.63
Rot. Bonds4

About 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one

2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135566787) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID135566787
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC Name2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC1(C)Cc2cc(Cl)ccc2/C(=N/[C@@H](Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)N1
InChIInChI=1S/C26H24ClN5O/c1-26(2)14-17-13-18(27)8-9-19(17)23(32-26)30-22(12-16-6-4-3-5-7-16)24-29-21-10-11-28-15-20(21)25(33)31-24/h3-11,13,15,22H,12,14H2,1-2H3,(H,30,32)(H,29,31,33)/t22-/m0/s1
InChIKeyDQYKHJYAOKSEPD-QFIPXVFZSA-N
XLogP4.63
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide
CID 72188489
N-[(8R)-4-(6-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide
CID 89605599
N-[(8R)-4-(6-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CID 89605605
7-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide
CID 89842055
Synthesis of N-(2-acetamidoethyl)-4-[[2-(5-chloro-2-fluoro-phenyl)-5-isopropyl-4-pyridyl]amino]pyridine-3-carboxamide
CID 118211175
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408321
2-chloro-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}nicotinamide
CID 1086029
2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 45269379
Synthesis of N-(2-aminoethyl)-4-[[2-(5-chloro-2-fluoro-phenyl)-5-isopropyl-4-pyridyl]amino] pyridine-3-carboxamide
CID 118211015
3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide
CID 132219135
N-[(2R)-butan-2-yl]-4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide
CID 162425950
N-(5-Chloro-2-methylphenyl)-1-(piperidin-1-YL)isoquinoline-4-carboxamide
CID 16031378

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one (CID 135566787) is 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one is CC1(C)Cc2cc(Cl)ccc2/C(=N/[C@@H](Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)N1.
What is the InChIKey of 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DQYKHJYAOKSEPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-26(2)14-17-13-18(27)8-9-19(17)23(32-26)30-22(12-16-6-4-3-5-7-16)24-29-21-10-11-28-15-20(21)25(33)31-24/h3-11,13,15,22H,12,14H2,1-2H3,(H,30,32)(H,29,31,33)/t22-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one?
2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 457.97 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-phenylethyl]-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135566787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).