3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one

C31H31N5O2 — CID 53303970

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one
SMILESO=c1c2cc(N3CCN(c4cc5ccccc5cn4)CC3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C31H31N5O2/c37-28-12-6-5-11-26(28)36-20-33-30-24-10-4-3-9-23(24)27(18-25(30)31(36)38)34-13-15-35(16-14-34)29-17-21-7-1-2-8-22(21)19-32-29/h1-4,7-10,17-20,26,28,37H,5-6,11-16H2/t26-,28-/m0/s1
InChIKeyISJFLFWVWPUYRY-XCZPVHLTSA-N
MW505.62 g/mol
LogP4.90
Rot. Bonds3

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one (PubChem CID 53303970) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one
PubChem CID53303970
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one
SMILESO=c1c2cc(N3CCN(c4cc5ccccc5cn4)CC3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C31H31N5O2/c37-28-12-6-5-11-26(28)36-20-33-30-24-10-4-3-9-23(24)27(18-25(30)31(36)38)34-13-15-35(16-14-34)29-17-21-7-1-2-8-22(21)19-32-29/h1-4,7-10,17-20,26,28,37H,5-6,11-16H2/t26-,28-/m0/s1
InChIKeyISJFLFWVWPUYRY-XCZPVHLTSA-N
XLogP4.90
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one (CID 53303970) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one is O=c1c2cc(N3CCN(c4cc5ccccc5cn4)CC3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one?
The InChIKey is ISJFLFWVWPUYRY-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H31N5O2/c37-28-12-6-5-11-26(28)36-20-33-30-24-10-4-3-9-23(24)27(18-25(30)31(36)38)34-13-15-35(16-14-34)29-17-21-7-1-2-8-22(21)19-32-29/h1-4,7-10,17-20,26,28,37H,5-6,11-16H2/t26-,28-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one has a molecular weight of 505.62 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(4-isoquinolin-3-ylpiperazin-1-yl)benzo[h]quinazolin-4-one is sourced from PubChem (CID 53303970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).