3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one

C28H31N5O2 — CID 130407343

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one
SMILESCn1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4c3CCCC4)cn2)cn1
InChIInChI=1S/C28H31N5O2/c1-32-16-20(15-31-32)24-11-10-18(14-29-24)12-19-13-23-27(22-7-3-2-6-21(19)22)30-17-33(28(23)35)25-8-4-5-9-26(25)34/h10-11,13-17,25-26,34H,2-9,12H2,1H3/t25-,26-/m0/s1
InChIKeyBFZJYQZPICIXRY-UIOOFZCWSA-N
MW469.59 g/mol
LogP4.14
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one (PubChem CID 130407343) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one
PubChem CID130407343
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one
SMILESCn1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4c3CCCC4)cn2)cn1
InChIInChI=1S/C28H31N5O2/c1-32-16-20(15-31-32)24-11-10-18(14-29-24)12-19-13-23-27(22-7-3-2-6-21(19)22)30-17-33(28(23)35)25-8-4-5-9-26(25)34/h10-11,13-17,25-26,34H,2-9,12H2,1H3/t25-,26-/m0/s1
InChIKeyBFZJYQZPICIXRY-UIOOFZCWSA-N
XLogP4.14
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one (CID 130407343) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one is Cn1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4c3CCCC4)cn2)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one?
The InChIKey is BFZJYQZPICIXRY-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-32-16-20(15-31-32)24-11-10-18(14-29-24)12-19-13-23-27(22-7-3-2-6-21(19)22)30-17-33(28(23)35)25-8-4-5-9-26(25)34/h10-11,13-17,25-26,34H,2-9,12H2,1H3/t25-,26-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one has a molecular weight of 469.59 g/mol, XLogP of 4.14, 4 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-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 130407343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).