2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H37N7O3 — CID 175743439

IUPAC2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2NC(=O)[C@]2(CCCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C35H37N7O3/c1-3-30(43)42-19-18-41(22-25(42)13-16-36)32-31-28(20-35(33(44)38-31)15-7-10-23-8-4-5-11-27(23)35)37-34(39-32)45-29-12-6-9-24-21-40(2)17-14-26(24)29/h3-6,8-9,11-12,25H,1,7,10,13-15,17-22H2,2H3,(H,38,44)/t25-,35+/m0/s1
InChIKeyDJGJOXVKGKWOJJ-YQPGIBNTSA-N
MW603.73 g/mol
LogP4.14
Rot. Bonds5

About 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 175743439) has the molecular formula C35H37N7O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID175743439
Molecular FormulaC35H37N7O3
Molecular Weight603.73 g/mol
Exact Mass603.30
IUPAC Name2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2NC(=O)[C@]2(CCCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C35H37N7O3/c1-3-30(43)42-19-18-41(22-25(42)13-16-36)32-31-28(20-35(33(44)38-31)15-7-10-23-8-4-5-11-27(23)35)37-34(39-32)45-29-12-6-9-24-21-40(2)17-14-26(24)29/h3-6,8-9,11-12,25H,1,7,10,13-15,17-22H2,2H3,(H,38,44)/t25-,35+/m0/s1
InChIKeyDJGJOXVKGKWOJJ-YQPGIBNTSA-N
XLogP4.14
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.73
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Related Compounds

(4S)-4'-[(3S)-3-(aminomethyl)-4-prop-2-enoylpiperazin-1-yl]-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one
CID 167122836
2-[4-(2'-methoxy-8-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122742
2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122586
2-[4-(2'-methoxy-7-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122907
2-[(2S)-4-[8-chloro-6-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122746
2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
CID 167122739
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843244
tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate
CID 167122795
2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166819198
2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166651950
2-[(2S)-4-[3-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163374765
2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171904196

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 175743439) is 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2NC(=O)[C@]2(CCCc4ccccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is DJGJOXVKGKWOJJ-YQPGIBNTSA-N. The full InChI is InChI=1S/C35H37N7O3/c1-3-30(43)42-19-18-41(22-25(42)13-16-36)32-31-28(20-35(33(44)38-31)15-7-10-23-8-4-5-11-27(23)35)37-34(39-32)45-29-12-6-9-24-21-40(2)17-14-26(24)29/h3-6,8-9,11-12,25H,1,7,10,13-15,17-22H2,2H3,(H,38,44)/t25-,35+/m0/s1.
What are the key properties of 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 603.73 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 175743439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).