1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one

C34H38ClN9O2 — CID 89383235

IUPAC1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCN2CCCC2=O)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C34H38ClN9O2/c1-3-42(2)30(21-36)34(46,25-12-10-23(11-13-25)22-37-16-6-18-43-17-5-9-31(43)45)26-14-15-29-28(20-26)32(24-7-4-8-27(35)19-24)38-33-39-40-41-44(29)33/h3-4,7-8,10-15,19-21,37,40-41,46H,1,5-6,9,16-18,22,36H2,2H3/b30-21-
InChIKeyFLQRFVBCNMDUCN-OFWBYEQRSA-N
MW640.19 g/mol
LogP3.50
Rot. Bonds12

About 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 89383235) has the molecular formula C34H38ClN9O2 and a molecular weight of 640.19 g/mol. Its IUPAC name is 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one
PubChem CID89383235
Molecular FormulaC34H38ClN9O2
Molecular Weight640.19 g/mol
Exact Mass639.28
IUPAC Name1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCN2CCCC2=O)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C34H38ClN9O2/c1-3-42(2)30(21-36)34(46,25-12-10-23(11-13-25)22-37-16-6-18-43-17-5-9-31(43)45)26-14-15-29-28(20-26)32(24-7-4-8-27(35)19-24)38-33-39-40-41-44(29)33/h3-4,7-8,10-15,19-21,37,40-41,46H,1,5-6,9,16-18,22,36H2,2H3/b30-21-
InChIKeyFLQRFVBCNMDUCN-OFWBYEQRSA-N
XLogP3.50
TPSA133.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.19
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one (CID 89383235) is 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one is C=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCN2CCCC2=O)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12.
What is the InChIKey of 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one?
The InChIKey is FLQRFVBCNMDUCN-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H38ClN9O2/c1-3-42(2)30(21-36)34(46,25-12-10-23(11-13-25)22-37-16-6-18-43-17-5-9-31(43)45)26-14-15-29-28(20-26)32(24-7-4-8-27(35)19-24)38-33-39-40-41-44(29)33/h3-4,7-8,10-15,19-21,37,40-41,46H,1,5-6,9,16-18,22,36H2,2H3/b30-21-.
What are the key properties of 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one?
1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 640.19 g/mol, XLogP of 3.50, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-hydroxyprop-2-enyl]phenyl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 89383235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).