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

C19H25ClN4O5 — CID 171107142

IUPAC3-(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
SMILESCC(C)(O)O.CC1CC(=O)c2c(Cl)nc3c(ncn3C3CCC(C(=O)O)C3)c2N1
InChIInChI=1S/C16H17ClN4O3.C3H8O2/c1-7-4-10(22)11-12(19-7)13-15(20-14(11)17)21(6-18-13)9-3-2-8(5-9)16(23)24;1-3(2,4)5/h6-9,19H,2-5H2,1H3,(H,23,24);4-5H,1-2H3
InChIKeyAUCNJNUHORBXCJ-UHFFFAOYSA-N
MW424.89 g/mol
LogP2.60
Rot. Bonds2

About 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

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 (PubChem CID 171107142) has the molecular formula C19H25ClN4O5 and a molecular weight of 424.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID171107142
Molecular FormulaC19H25ClN4O5
Molecular Weight424.89 g/mol
Exact Mass424.15
IUPAC Name3-(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
SMILESCC(C)(O)O.CC1CC(=O)c2c(Cl)nc3c(ncn3C3CCC(C(=O)O)C3)c2N1
InChIInChI=1S/C16H17ClN4O3.C3H8O2/c1-7-4-10(22)11-12(19-7)13-15(20-14(11)17)21(6-18-13)9-3-2-8(5-9)16(23)24;1-3(2,4)5/h6-9,19H,2-5H2,1H3,(H,23,24);4-5H,1-2H3
InChIKeyAUCNJNUHORBXCJ-UHFFFAOYSA-N
XLogP2.60
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)O.CC1CC(=O)c2c(Cl)nc3c(ncn3C3CCC(C(=O)O)C3)c2N1.
What is the InChIKey of 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?
The InChIKey is AUCNJNUHORBXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3.C3H8O2/c1-7-4-10(22)11-12(19-7)13-15(20-14(11)17)21(6-18-13)9-3-2-8(5-9)16(23)24;1-3(2,4)5/h6-9,19H,2-5H2,1H3,(H,23,24);4-5H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 424.89 g/mol, XLogP of 2.60, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171107142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).