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

C39H42ClN9O — CID 89383147

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

(Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol (PubChem CID 89383147) has the molecular formula C39H42ClN9O and a molecular weight of 688.28 g/mol. Its IUPAC name is (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol
• PubChem CID: 89383147
• Molecular Formula: C39H42ClN9O
• Molecular Weight: 688.28 g/mol
• Exact Mass: 687.32
• IUPAC Name: (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol
• SMILES: C=CN(C)/C(=C\N)C(O)(c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
• InChI: InChI=1S/C39H42ClN9O/c1-3-47(2)36(24-41)39(50,30-14-12-27(13-15-30)25-42-33-18-20-48(21-19-33)26-28-8-5-4-6-9-28)31-16-17-35-34(23-31)37(29-10-7-11-32(40)22-29)43-38-44-45-46-49(35)38/h3-17,22-24,33,42,45-46,50H,1,18-21,25-26,41H2,2H3/b36-24-
• InChIKey: HBAUPIQDKSNSFR-IBTHDSTKSA-N
• XLogP: 5.16
• TPSA: 116.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.28
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?

The IUPAC name of (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol (CID 89383147) is (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol.

What is the SMILES notation for (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?

The canonical SMILES for (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol is C=CN(C)/C(=C\N)C(O)(c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12.

What is the InChIKey of (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?

The InChIKey is HBAUPIQDKSNSFR-IBTHDSTKSA-N. The full InChI is InChI=1S/C39H42ClN9O/c1-3-47(2)36(24-41)39(50,30-14-12-27(13-15-30)25-42-33-18-20-48(21-19-33)26-28-8-5-4-6-9-28)31-16-17-35-34(23-31)37(29-10-7-11-32(40)22-29)43-38-44-45-46-49(35)38/h3-17,22-24,33,42,45-46,50H,1,18-21,25-26,41H2,2H3/b36-24-.

What are the key properties of (Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?

(Z)-3-amino-1-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol has a molecular weight of 688.28 g/mol, XLogP of 5.16, 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-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol is sourced from PubChem (CID 89383147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).