2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

C22H23N5O3 — CID 143024314

IUPAC2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(CO)N(N)/C=C\N)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H23N5O3/c1-30-17-7-8-18-19(11-17)21(15-5-3-2-4-6-15)20(12-24)26(22(18)29)13-16(14-28)27(25)10-9-23/h2-11,16,28H,13-14,23,25H2,1H3/b10-9-
InChIKeyASJHDGZDBKVJII-KTKRTIGZSA-N
MW405.46 g/mol
LogP1.52
Rot. Bonds7

About 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (PubChem CID 143024314) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
PubChem CID143024314
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(CO)N(N)/C=C\N)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H23N5O3/c1-30-17-7-8-18-19(11-17)21(15-5-3-2-4-6-15)20(12-24)26(22(18)29)13-16(14-28)27(25)10-9-23/h2-11,16,28H,13-14,23,25H2,1H3/b10-9-
InChIKeyASJHDGZDBKVJII-KTKRTIGZSA-N
XLogP1.52
TPSA130.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024278
6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
CID 11174525
4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 68718313
[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
CID 67012957
2-[2-amino-3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 59389238
2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 68717879
2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 87236324
6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile
CID 67014281
4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11382160
phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate
CID 91056481
4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11165353
2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate
CID 68717466

Frequently Asked Questions

What is the IUPAC name of 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (CID 143024314) is 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CC(CO)N(N)/C=C\N)c(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The InChIKey is ASJHDGZDBKVJII-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-30-17-7-8-18-19(11-17)21(15-5-3-2-4-6-15)20(12-24)26(22(18)29)13-16(14-28)27(25)10-9-23/h2-11,16,28H,13-14,23,25H2,1H3/b10-9-.
What are the key properties of 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 405.46 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 143024314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).