5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one

C25H26ClN3O3 — CID 54763442

IUPAC5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
SMILESO=C1c2cc(Cc3ccc(Cl)nc3)c3cccnc3c2C(CCO)N1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C25H26ClN3O3/c26-22-8-7-15(14-28-22)12-16-13-18-23(24-17(16)4-3-10-27-24)20(9-11-30)29(25(18)32)19-5-1-2-6-21(19)31/h3-4,7-8,10,13-14,19-21,30-31H,1-2,5-6,9,11-12H2/t19-,20?,21-/m0/s1
InChIKeyHYQXWKILNSKOEZ-YSTUSHMSSA-N
MW451.95 g/mol
LogP4.06
Rot. Bonds5

About 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one

5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one (PubChem CID 54763442) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
PubChem CID54763442
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
SMILESO=C1c2cc(Cc3ccc(Cl)nc3)c3cccnc3c2C(CCO)N1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C25H26ClN3O3/c26-22-8-7-15(14-28-22)12-16-13-18-23(24-17(16)4-3-10-27-24)20(9-11-30)29(25(18)32)19-5-1-2-6-21(19)31/h3-4,7-8,10,13-14,19-21,30-31H,1-2,5-6,9,11-12H2/t19-,20?,21-/m0/s1
InChIKeyHYQXWKILNSKOEZ-YSTUSHMSSA-N
XLogP4.06
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229886
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770
3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229773
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one
CID 53260435
3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one
CID 130441259
6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one
CID 118468365
5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468599
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycyclohexyl)pyrido[3,4-h]quinazolin-4-one
CID 75995416
8-[(1S,2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468740
5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one
CID 87519914
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one (CID 54763442) is 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one is O=C1c2cc(Cc3ccc(Cl)nc3)c3cccnc3c2C(CCO)N1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one?
The InChIKey is HYQXWKILNSKOEZ-YSTUSHMSSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c26-22-8-7-15(14-28-22)12-16-13-18-23(24-17(16)4-3-10-27-24)20(9-11-30)29(25(18)32)19-5-1-2-6-21(19)31/h3-4,7-8,10,13-14,19-21,30-31H,1-2,5-6,9,11-12H2/t19-,20?,21-/m0/s1.
What are the key properties of 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one?
5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one has a molecular weight of 451.95 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one is sourced from PubChem (CID 54763442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).