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

C30H31ClN8O — CID 89383085

IUPAC(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(prop-2-enylamino)methyl]phenyl]prop-2-en-1-ol
SMILESC=CCNCc1ccc(C(O)(/C(=C/N)N(C)C=C)c2ccc3c(c2)C(c2cccc(Cl)c2)=NC2=NNNN23)cc1
InChIInChI=1S/C30H31ClN8O/c1-4-15-33-19-20-9-11-22(12-10-20)30(40,27(18-32)38(3)5-2)23-13-14-26-25(17-23)28(21-7-6-8-24(31)16-21)34-29-35-36-37-39(26)29/h4-14,16-18,33,36-37,40H,1-2,15,19,32H2,3H3/b27-18-
InChIKeyRTMQOPJGFRFLKV-IMRQLAEWSA-N
MW555.09 g/mol
LogP3.68
Rot. Bonds10

About (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(prop-2-enylamino)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-[(prop-2-enylamino)methyl]phenyl]prop-2-en-1-ol (PubChem CID 89383085) has the molecular formula C30H31ClN8O and a molecular weight of 555.09 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-[(prop-2-enylamino)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-[(prop-2-enylamino)methyl]phenyl]prop-2-en-1-ol
PubChem CID89383085
Molecular FormulaC30H31ClN8O
Molecular Weight555.09 g/mol
Exact Mass554.23
IUPAC Name(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(prop-2-enylamino)methyl]phenyl]prop-2-en-1-ol
SMILESC=CCNCc1ccc(C(O)(/C(=C/N)N(C)C=C)c2ccc3c(c2)C(c2cccc(Cl)c2)=NC2=NNNN23)cc1
InChIInChI=1S/C30H31ClN8O/c1-4-15-33-19-20-9-11-22(12-10-20)30(40,27(18-32)38(3)5-2)23-13-14-26-25(17-23)28(21-7-6-8-24(31)16-21)34-29-35-36-37-39(26)29/h4-14,16-18,33,36-37,40H,1-2,15,19,32H2,3H3/b27-18-
InChIKeyRTMQOPJGFRFLKV-IMRQLAEWSA-N
XLogP3.68
TPSA113.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.09
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[(prop-2-enylamino)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-[(prop-2-enylamino)methyl]phenyl]prop-2-en-1-ol (CID 89383085) is (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(prop-2-enylamino)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-[(prop-2-enylamino)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-[(prop-2-enylamino)methyl]phenyl]prop-2-en-1-ol is C=CCNCc1ccc(C(O)(/C(=C/N)N(C)C=C)c2ccc3c(c2)C(c2cccc(Cl)c2)=NC2=NNNN23)cc1.
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-[(prop-2-enylamino)methyl]phenyl]prop-2-en-1-ol?
The InChIKey is RTMQOPJGFRFLKV-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H31ClN8O/c1-4-15-33-19-20-9-11-22(12-10-20)30(40,27(18-32)38(3)5-2)23-13-14-26-25(17-23)28(21-7-6-8-24(31)16-21)34-29-35-36-37-39(26)29/h4-14,16-18,33,36-37,40H,1-2,15,19,32H2,3H3/b27-18-.
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-[(prop-2-enylamino)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-[(prop-2-enylamino)methyl]phenyl]prop-2-en-1-ol has a molecular weight of 555.09 g/mol, XLogP of 3.68, 10 rotatable bonds, 5 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-[(prop-2-enylamino)methyl]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 89383085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).