3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

C25H25N3O3 — CID 46208857

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O3/c1-31-23-11-10-16(14-26-23)12-17-13-20-24(19-7-3-2-6-18(17)19)27-15-28(25(20)30)21-8-4-5-9-22(21)29/h2-3,6-7,10-11,13-15,21-22,29H,4-5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyWHYIGHMTAVOOII-VXKWHMMOSA-N
MW415.49 g/mol
LogP4.02
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 46208857) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
PubChem CID46208857
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O3/c1-31-23-11-10-16(14-26-23)12-17-13-20-24(19-7-3-2-6-18(17)19)27-15-28(25(20)30)21-8-4-5-9-22(21)29/h2-3,6-7,10-11,13-15,21-22,29H,4-5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyWHYIGHMTAVOOII-VXKWHMMOSA-N
XLogP4.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (CID 46208857) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is COc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is WHYIGHMTAVOOII-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-31-23-11-10-16(14-26-23)12-17-13-20-24(19-7-3-2-6-18(17)19)27-15-28(25(20)30)21-8-4-5-9-22(21)29/h2-3,6-7,10-11,13-15,21-22,29H,4-5,8-9,12H2,1H3/t21-,22-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 415.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 46208857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).