6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C31H40N8O2 — CID 145395924

IUPAC6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(N(N)/C=C(\C)CN3CCC(c4cccc(O)c4)CC3)c1)C2=O
InChIInChI=1S/C31H40N8O2/c1-4-33-31-34-19-28-29(35-31)36(3)15-16-38(30(28)41)25-8-6-9-26(18-25)39(32)21-22(2)20-37-13-11-23(12-14-37)24-7-5-10-27(40)17-24/h5-10,17-19,21,23,40H,4,11-16,20,32H2,1-3H3,(H,33,34,35)/b22-21+
InChIKeyICOZWCLVWILKOJ-QURGRASLSA-N
MW556.72 g/mol
LogP4.17
Rot. Bonds8

About 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 145395924) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 g/mol. Its IUPAC name is 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID145395924
Molecular FormulaC31H40N8O2
Molecular Weight556.72 g/mol
Exact Mass556.33
IUPAC Name6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(N(N)/C=C(\C)CN3CCC(c4cccc(O)c4)CC3)c1)C2=O
InChIInChI=1S/C31H40N8O2/c1-4-33-31-34-19-28-29(35-31)36(3)15-16-38(30(28)41)25-8-6-9-26(18-25)39(32)21-22(2)20-37-13-11-23(12-14-37)24-7-5-10-27(40)17-24/h5-10,17-19,21,23,40H,4,11-16,20,32H2,1-3H3,(H,33,34,35)/b22-21+
InChIKeyICOZWCLVWILKOJ-QURGRASLSA-N
XLogP4.17
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.72
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 145395924) is 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CCNc1ncc2c(n1)N(C)CCN(c1cccc(N(N)/C=C(\C)CN3CCC(c4cccc(O)c4)CC3)c1)C2=O.
What is the InChIKey of 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is ICOZWCLVWILKOJ-QURGRASLSA-N. The full InChI is InChI=1S/C31H40N8O2/c1-4-33-31-34-19-28-29(35-31)36(3)15-16-38(30(28)41)25-8-6-9-26(18-25)39(32)21-22(2)20-37-13-11-23(12-14-37)24-7-5-10-27(40)17-24/h5-10,17-19,21,23,40H,4,11-16,20,32H2,1-3H3,(H,33,34,35)/b22-21+.
What are the key properties of 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 556.72 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[amino-[(E)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-methylprop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 145395924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).