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

C31H33ClN8O — CID 89383194

IUPAC(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CN2CCCC2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C31H33ClN8O/c1-3-38(2)28(19-33)31(41,23-11-9-21(10-12-23)20-39-15-4-5-16-39)24-13-14-27-26(18-24)29(22-7-6-8-25(32)17-22)34-30-35-36-37-40(27)30/h3,6-14,17-19,36-37,41H,1,4-5,15-16,20,33H2,2H3/b28-19-
InChIKeyVAXXMLQWAWQLIE-USHMODERSA-N
MW569.11 g/mol
LogP4.00
Rot. Bonds8

About (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-ol (PubChem CID 89383194) has the molecular formula C31H33ClN8O and a molecular weight of 569.11 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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-ol
PubChem CID89383194
Molecular FormulaC31H33ClN8O
Molecular Weight569.11 g/mol
Exact Mass568.25
IUPAC Name(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CN2CCCC2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C31H33ClN8O/c1-3-38(2)28(19-33)31(41,23-11-9-21(10-12-23)20-39-15-4-5-16-39)24-13-14-27-26(18-24)29(22-7-6-8-25(32)17-22)34-30-35-36-37-40(27)30/h3,6-14,17-19,36-37,41H,1,4-5,15-16,20,33H2,2H3/b28-19-
InChIKeyVAXXMLQWAWQLIE-USHMODERSA-N
XLogP4.00
TPSA104.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.11
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-ol (CID 89383194) is (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-ol is C=CN(C)/C(=C\N)C(O)(c1ccc(CN2CCCC2)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-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-ol?
The InChIKey is VAXXMLQWAWQLIE-USHMODERSA-N. The full InChI is InChI=1S/C31H33ClN8O/c1-3-38(2)28(19-33)31(41,23-11-9-21(10-12-23)20-39-15-4-5-16-39)24-13-14-27-26(18-24)29(22-7-6-8-25(32)17-22)34-30-35-36-37-40(27)30/h3,6-14,17-19,36-37,41H,1,4-5,15-16,20,33H2,2H3/b28-19-.
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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-ol has a molecular weight of 569.11 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-ol is sourced from PubChem (CID 89383194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).