6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid

C23H29ClN2O5 — CID 167262815

IUPAC6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid
SMILESCOCCCOc1cc(C)c(-c2cc(=O)c(C(=O)O)cn2[C@H]2CCCC2(C)C)nc1Cl
InChIInChI=1S/C23H29ClN2O5/c1-14-11-18(31-10-6-9-30-4)21(24)25-20(14)16-12-17(27)15(22(28)29)13-26(16)19-7-5-8-23(19,2)3/h11-13,19H,5-10H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyUFKMFPPDAINCMD-IBGZPJMESA-N
MW448.95 g/mol
LogP4.74
Rot. Bonds8

About 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid

6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 167262815) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid
PubChem CID167262815
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Name6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid
SMILESCOCCCOc1cc(C)c(-c2cc(=O)c(C(=O)O)cn2[C@H]2CCCC2(C)C)nc1Cl
InChIInChI=1S/C23H29ClN2O5/c1-14-11-18(31-10-6-9-30-4)21(24)25-20(14)16-12-17(27)15(22(28)29)13-26(16)19-7-5-8-23(19,2)3/h11-13,19H,5-10H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyUFKMFPPDAINCMD-IBGZPJMESA-N
XLogP4.74
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
CID 139462444
1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid
CID 166734146
(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462193
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
(6R)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 161380551
(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10,15-dioxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,13,16-tetraene-16-carboxylic acid
CID 142554031
(2S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 130356977
ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 138534419
(2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 159794720
ethyl 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 175051309
10-chloro-11-(3-methoxypropoxy)-15,15-dimethyl-5-oxo-1,2-diazatetracyclo[12.4.0.02,7.08,13]octadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 135296864
10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 163542018

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid (CID 167262815) is 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid is COCCCOc1cc(C)c(-c2cc(=O)c(C(=O)O)cn2[C@H]2CCCC2(C)C)nc1Cl.
What is the InChIKey of 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is UFKMFPPDAINCMD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-14-11-18(31-10-6-9-30-4)21(24)25-20(14)16-12-17(27)15(22(28)29)13-26(16)19-7-5-8-23(19,2)3/h11-13,19H,5-10H2,1-4H3,(H,28,29)/t19-/m0/s1.
What are the key properties of 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid?
6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 448.95 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 167262815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).