6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one

C30H35N9O2 — CID 155921925

IUPAC6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one
SMILESCOc1ccc(C2CC3NCN(c4cccc(-c5nncn5C(C)C)n4)C(=O)C3CC2n2cnc(C3CC3)c2)cn1
InChIInChI=1S/C30H35N9O2/c1-18(2)38-17-34-36-29(38)23-5-4-6-27(35-23)39-16-33-24-11-21(20-9-10-28(41-3)31-13-20)26(12-22(24)30(39)40)37-14-25(32-15-37)19-7-8-19/h4-6,9-10,13-15,17-19,21-22,24,26,33H,7-8,11-12,16H2,1-3H3
InChIKeyRTLMPLMCDPKCIY-UHFFFAOYSA-N
MW553.67 g/mol
LogP4.10
Rot. Bonds7

About 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one

6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one (PubChem CID 155921925) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one.

Molecular Properties

Compound Name6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one
PubChem CID155921925
Molecular FormulaC30H35N9O2
Molecular Weight553.67 g/mol
Exact Mass553.29
IUPAC Name6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one
SMILESCOc1ccc(C2CC3NCN(c4cccc(-c5nncn5C(C)C)n4)C(=O)C3CC2n2cnc(C3CC3)c2)cn1
InChIInChI=1S/C30H35N9O2/c1-18(2)38-17-34-36-29(38)23-5-4-6-27(35-23)39-16-33-24-11-21(20-9-10-28(41-3)31-13-20)26(12-22(24)30(39)40)37-14-25(32-15-37)19-7-8-19/h4-6,9-10,13-15,17-19,21-22,24,26,33H,7-8,11-12,16H2,1-3H3
InChIKeyRTLMPLMCDPKCIY-UHFFFAOYSA-N
XLogP4.10
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-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-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one?
The IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one (CID 155921925) is 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one.
What is the SMILES notation for 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one?
The canonical SMILES for 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one is COc1ccc(C2CC3NCN(c4cccc(-c5nncn5C(C)C)n4)C(=O)C3CC2n2cnc(C3CC3)c2)cn1.
What is the InChIKey of 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one?
The InChIKey is RTLMPLMCDPKCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-18(2)38-17-34-36-29(38)23-5-4-6-27(35-23)39-16-33-24-11-21(20-9-10-28(41-3)31-13-20)26(12-22(24)30(39)40)37-14-25(32-15-37)19-7-8-19/h4-6,9-10,13-15,17-19,21-22,24,26,33H,7-8,11-12,16H2,1-3H3.
What are the key properties of 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one?
6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one has a molecular weight of 553.67 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one is sourced from PubChem (CID 155921925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).