(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol

C34H40ClN9O — CID 89383182

IUPAC(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCN2CCCC2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C34H40ClN9O/c1-3-42(2)31(22-36)34(45,26-12-10-24(11-13-26)23-37-16-7-19-43-17-4-5-18-43)27-14-15-30-29(21-27)32(25-8-6-9-28(35)20-25)38-33-39-40-41-44(30)33/h3,6,8-15,20-22,37,40-41,45H,1,4-5,7,16-19,23,36H2,2H3/b31-22-
InChIKeyRZXOINLZPLKRJI-VAMRJTSQSA-N
MW626.21 g/mol
LogP3.98
Rot. Bonds12

About (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol

(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol (PubChem CID 89383182) has the molecular formula C34H40ClN9O and a molecular weight of 626.21 g/mol. Its IUPAC name is (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol
PubChem CID89383182
Molecular FormulaC34H40ClN9O
Molecular Weight626.21 g/mol
Exact Mass625.30
IUPAC Name(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCN2CCCC2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C34H40ClN9O/c1-3-42(2)31(22-36)34(45,26-12-10-24(11-13-26)23-37-16-7-19-43-17-4-5-18-43)27-14-15-30-29(21-27)32(25-8-6-9-28(35)20-25)38-33-39-40-41-44(30)33/h3,6,8-15,20-22,37,40-41,45H,1,4-5,7,16-19,23,36H2,2H3/b31-22-
InChIKeyRZXOINLZPLKRJI-VAMRJTSQSA-N
XLogP3.98
TPSA116.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.21
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol?
The IUPAC name of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol (CID 89383182) is (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol.
What is the SMILES notation for (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol?
The canonical SMILES for (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol is C=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCN2CCCC2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12.
What is the InChIKey of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol?
The InChIKey is RZXOINLZPLKRJI-VAMRJTSQSA-N. The full InChI is InChI=1S/C34H40ClN9O/c1-3-42(2)31(22-36)34(45,26-12-10-24(11-13-26)23-37-16-7-19-43-17-4-5-18-43)27-14-15-30-29(21-27)32(25-8-6-9-28(35)20-25)38-33-39-40-41-44(30)33/h3,6,8-15,20-22,37,40-41,45H,1,4-5,7,16-19,23,36H2,2H3/b31-22-.
What are the key properties of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol?
(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol has a molecular weight of 626.21 g/mol, XLogP of 3.98, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 89383182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).