(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

C34H39N7O3 — CID 167122836

IUPAC(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
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2NC(=O)[C@@]2(CCCc4ccccc42)C3)C[C@@H]1CN
InChIInChI=1S/C34H39N7O3/c1-3-29(42)41-17-16-40(21-24(41)19-35)31-30-27(18-34(32(43)37-30)14-7-10-22-8-4-5-11-26(22)34)36-33(38-31)44-28-12-6-9-23-20-39(2)15-13-25(23)28/h3-6,8-9,11-12,24H,1,7,10,13-21,35H2,2H3,(H,37,43)/t24-,34-/m0/s1
InChIKeyYGBJAXKUDHAKMT-WOPWWUTRSA-N
MW593.73 g/mol
LogP3.19
Rot. Bonds5

About (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

(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 (PubChem CID 167122836) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167122836
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Name(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
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2NC(=O)[C@@]2(CCCc4ccccc42)C3)C[C@@H]1CN
InChIInChI=1S/C34H39N7O3/c1-3-29(42)41-17-16-40(21-24(41)19-35)31-30-27(18-34(32(43)37-30)14-7-10-22-8-4-5-11-26(22)34)36-33(38-31)44-28-12-6-9-23-20-39(2)15-13-25(23)28/h3-6,8-9,11-12,24H,1,7,10,13-21,35H2,2H3,(H,37,43)/t24-,34-/m0/s1
InChIKeyYGBJAXKUDHAKMT-WOPWWUTRSA-N
XLogP3.19
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one
CID 167122911
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2NC(=O)[C@@]2(CCCc4ccccc42)C3)C[C@@H]1CN.
What is the InChIKey of (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?
The InChIKey is YGBJAXKUDHAKMT-WOPWWUTRSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-3-29(42)41-17-16-40(21-24(41)19-35)31-30-27(18-34(32(43)37-30)14-7-10-22-8-4-5-11-26(22)34)36-33(38-31)44-28-12-6-9-23-20-39(2)15-13-25(23)28/h3-6,8-9,11-12,24H,1,7,10,13-21,35H2,2H3,(H,37,43)/t24-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 593.73 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167122836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).