cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde

C20H25ClN4O4 — CID 171107225

IUPACcis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde
SMILESCC1CC(=O)c2c(Cl)nc3c(ncn3C3[C@@H](C)C(C=O)C[C@H]3OC(C)(C)O)c2N1
InChIInChI=1S/C20H25ClN4O4/c1-9-5-12(27)14-15(23-9)16-19(24-18(14)21)25(8-22-16)17-10(2)11(7-26)6-13(17)29-20(3,4)28/h7-11,13,17,23,28H,5-6H2,1-4H3/t9?,10-,11?,13+,17?/m0/s1
InChIKeyLLHDAXAKXZBVNW-GCYULGQTSA-N
MW420.90 g/mol
LogP2.98
Rot. Bonds4

About cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde

cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde (PubChem CID 171107225) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde
PubChem CID171107225
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Namecis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde
SMILESCC1CC(=O)c2c(Cl)nc3c(ncn3C3[C@@H](C)C(C=O)C[C@H]3OC(C)(C)O)c2N1
InChIInChI=1S/C20H25ClN4O4/c1-9-5-12(27)14-15(23-9)16-19(24-18(14)21)25(8-22-16)17-10(2)11(7-26)6-13(17)29-20(3,4)28/h7-11,13,17,23,28H,5-6H2,1-4H3/t9?,10-,11?,13+,17?/m0/s1
InChIKeyLLHDAXAKXZBVNW-GCYULGQTSA-N
XLogP2.98
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde with MolForge

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Related Compounds

3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)cyclopentane-1-carboxylic acid;propane-2,2-diol
CID 171107142
(1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide
CID 171107051
[3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol
CID 171107361
(3S)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentane-1-carbaldehyde
CID 171107161
5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
CID 123507225
2-amino-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135547095
2-amino-9-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1H-purin-6-one
CID 135610882
(3S)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentane-1-carbonitrile;ethane;propane-2,2-diol
CID 171107204
5,7-dichloro-3-cyclopentylimidazo[4,5-b]pyridine;ethane;propane-2,2-diol
CID 162735522
tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87238424
tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate
CID 144937286
4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol
CID 123167210

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde?
The IUPAC name of cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde (CID 171107225) is cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde.
What is the SMILES notation for cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde?
The canonical SMILES for cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde is CC1CC(=O)c2c(Cl)nc3c(ncn3C3[C@@H](C)C(C=O)C[C@H]3OC(C)(C)O)c2N1.
What is the InChIKey of cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde?
The InChIKey is LLHDAXAKXZBVNW-GCYULGQTSA-N. The full InChI is InChI=1S/C20H25ClN4O4/c1-9-5-12(27)14-15(23-9)16-19(24-18(14)21)25(8-22-16)17-10(2)11(7-26)6-13(17)29-20(3,4)28/h7-11,13,17,23,28H,5-6H2,1-4H3/t9?,10-,11?,13+,17?/m0/s1.
What are the key properties of cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde?
cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde has a molecular weight of 420.90 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 171107225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).