[3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol

C28H36N4O4 — CID 142545631

IUPAC[3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol
SMILESCC1=NC2CC(C(O)c3nc4c5c(ccc4n3C3CCCC(C(O)O)C3)NC(C)CC5)=CC3CC32O1
InChIInChI=1S/C28H36N4O4/c1-14-6-7-20-21(29-14)8-9-22-24(20)31-26(32(22)19-5-3-4-16(11-19)27(34)35)25(33)17-10-18-13-28(18)23(12-17)30-15(2)36-28/h8-10,14,16,18-19,23,25,27,29,33-35H,3-7,11-13H2,1-2H3
InChIKeyQOOKQJLXRLFLGO-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.76
Rot. Bonds4

About [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol

[3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol (PubChem CID 142545631) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol.

Molecular Properties

Compound Name[3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol
PubChem CID142545631
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name[3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol
SMILESCC1=NC2CC(C(O)c3nc4c5c(ccc4n3C3CCCC(C(O)O)C3)NC(C)CC5)=CC3CC32O1
InChIInChI=1S/C28H36N4O4/c1-14-6-7-20-21(29-14)8-9-22-24(20)31-26(32(22)19-5-3-4-16(11-19)27(34)35)25(33)17-10-18-13-28(18)23(12-17)30-15(2)36-28/h8-10,14,16,18-19,23,25,27,29,33-35H,3-7,11-13H2,1-2H3
InChIKeyQOOKQJLXRLFLGO-UHFFFAOYSA-N
XLogP3.76
TPSA112.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol?
The IUPAC name of [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol (CID 142545631) is [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol.
What is the SMILES notation for [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol?
The canonical SMILES for [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol is CC1=NC2CC(C(O)c3nc4c5c(ccc4n3C3CCCC(C(O)O)C3)NC(C)CC5)=CC3CC32O1.
What is the InChIKey of [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol?
The InChIKey is QOOKQJLXRLFLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-14-6-7-20-21(29-14)8-9-22-24(20)31-26(32(22)19-5-3-4-16(11-19)27(34)35)25(33)17-10-18-13-28(18)23(12-17)30-15(2)36-28/h8-10,14,16,18-19,23,25,27,29,33-35H,3-7,11-13H2,1-2H3.
What are the key properties of [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol?
[3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol has a molecular weight of 492.62 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol is sourced from PubChem (CID 142545631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).