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

C34H36ClN9O — CID 89383075

IUPAC(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[[2-(1-methylpyrrol-2-yl)ethylamino]methyl]phenyl]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCc2cccn2C)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C34H36ClN9O/c1-4-42(2)31(21-36)34(45,25-12-10-23(11-13-25)22-37-17-16-28-9-6-18-43(28)3)26-14-15-30-29(20-26)32(24-7-5-8-27(35)19-24)38-33-39-40-41-44(30)33/h4-15,18-21,37,40-41,45H,1,16-17,22,36H2,2-3H3/b31-21-
InChIKeyLRXJIJNINVXHDA-YQYKVWLJSA-N
MW622.18 g/mol
LogP4.07
Rot. Bonds11

About (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[[2-(1-methylpyrrol-2-yl)ethylamino]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-[[2-(1-methylpyrrol-2-yl)ethylamino]methyl]phenyl]prop-2-en-1-ol (PubChem CID 89383075) has the molecular formula C34H36ClN9O and a molecular weight of 622.18 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-[[2-(1-methylpyrrol-2-yl)ethylamino]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-[[2-(1-methylpyrrol-2-yl)ethylamino]methyl]phenyl]prop-2-en-1-ol
PubChem CID89383075
Molecular FormulaC34H36ClN9O
Molecular Weight622.18 g/mol
Exact Mass621.27
IUPAC Name(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[[2-(1-methylpyrrol-2-yl)ethylamino]methyl]phenyl]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCc2cccn2C)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C34H36ClN9O/c1-4-42(2)31(21-36)34(45,25-12-10-23(11-13-25)22-37-17-16-28-9-6-18-43(28)3)26-14-15-30-29(20-26)32(24-7-5-8-27(35)19-24)38-33-39-40-41-44(30)33/h4-15,18-21,37,40-41,45H,1,16-17,22,36H2,2-3H3/b31-21-
InChIKeyLRXJIJNINVXHDA-YQYKVWLJSA-N
XLogP4.07
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.18
LogP ≤ 54.07
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-[[2-(1-methylpyrrol-2-yl)ethylamino]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-[[2-(1-methylpyrrol-2-yl)ethylamino]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-[[2-(1-methylpyrrol-2-yl)ethylamino]methyl]phenyl]prop-2-en-1-ol (CID 89383075) is (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[[2-(1-methylpyrrol-2-yl)ethylamino]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-[[2-(1-methylpyrrol-2-yl)ethylamino]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-[[2-(1-methylpyrrol-2-yl)ethylamino]methyl]phenyl]prop-2-en-1-ol is C=CN(C)/C(=C\N)C(O)(c1ccc(CNCCc2cccn2C)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-[[2-(1-methylpyrrol-2-yl)ethylamino]methyl]phenyl]prop-2-en-1-ol?
The InChIKey is LRXJIJNINVXHDA-YQYKVWLJSA-N. The full InChI is InChI=1S/C34H36ClN9O/c1-4-42(2)31(21-36)34(45,25-12-10-23(11-13-25)22-37-17-16-28-9-6-18-43(28)3)26-14-15-30-29(20-26)32(24-7-5-8-27(35)19-24)38-33-39-40-41-44(30)33/h4-15,18-21,37,40-41,45H,1,16-17,22,36H2,2-3H3/b31-21-.
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-[[2-(1-methylpyrrol-2-yl)ethylamino]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-[[2-(1-methylpyrrol-2-yl)ethylamino]methyl]phenyl]prop-2-en-1-ol has a molecular weight of 622.18 g/mol, XLogP of 4.07, 11 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-[[2-(1-methylpyrrol-2-yl)ethylamino]methyl]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 89383075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).