trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol

C25H27N3O — CID 90718783

IUPACtrans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
SMILESCc1ccc(Cc2cc3c(c4ccccc24)N=CN([C@@H]2CCCC[C@H]2O)C3)cn1
InChIInChI=1S/C25H27N3O/c1-17-10-11-18(14-26-17)12-19-13-20-15-28(23-8-4-5-9-24(23)29)16-27-25(20)22-7-3-2-6-21(19)22/h2-3,6-7,10-11,13-14,16,23-24,29H,4-5,8-9,12,15H2,1H3/t23-,24-/m1/s1
InChIKeyRHMYAQGDXQGRNP-DNQXCXABSA-N
MW385.51 g/mol
LogP4.91
Rot. Bonds3

About trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol

trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol (PubChem CID 90718783) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
PubChem CID90718783
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Nametrans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
SMILESCc1ccc(Cc2cc3c(c4ccccc24)N=CN([C@@H]2CCCC[C@H]2O)C3)cn1
InChIInChI=1S/C25H27N3O/c1-17-10-11-18(14-26-17)12-19-13-20-15-28(23-8-4-5-9-24(23)29)16-27-25(20)22-7-3-2-6-21(19)22/h2-3,6-7,10-11,13-14,16,23-24,29H,4-5,8-9,12,15H2,1H3/t23-,24-/m1/s1
InChIKeyRHMYAQGDXQGRNP-DNQXCXABSA-N
XLogP4.91
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol with MolForge

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Related Compounds

2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
CID 91036375
3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one
CID 130441259
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)
CID 159851293
1-fluoro-N-(2-hydroxycyclohexyl)-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 122668773
3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229886
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one
CID 130441302
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 161242138
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
3-(2-hydroxycyclohexyl)-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzo[f]phthalazin-4-one
CID 130431355

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol (CID 90718783) is trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol is Cc1ccc(Cc2cc3c(c4ccccc24)N=CN([C@@H]2CCCC[C@H]2O)C3)cn1.
What is the InChIKey of trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol?
The InChIKey is RHMYAQGDXQGRNP-DNQXCXABSA-N. The full InChI is InChI=1S/C25H27N3O/c1-17-10-11-18(14-26-17)12-19-13-20-15-28(23-8-4-5-9-24(23)29)16-27-25(20)22-7-3-2-6-21(19)22/h2-3,6-7,10-11,13-14,16,23-24,29H,4-5,8-9,12,15H2,1H3/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol?
trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol has a molecular weight of 385.51 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 90718783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).