8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid

C35H36Cl2F2N4O5 — CID 160875898

IUPAC8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid
SMILESCOCCn1c(=O)c2c(C)nccc2c2cc(Cl)c(OC[C@@H](N)CC(C)C)cc21.Cc1nccc(-c2cc(F)c(Cl)cc2F)c1C(=O)O
InChIInChI=1S/C22H28ClN3O3.C13H8ClF2NO2/c1-13(2)9-15(24)12-29-20-11-19-17(10-18(20)23)16-5-6-25-14(3)21(16)22(27)26(19)7-8-28-4;1-6-12(13(18)19)7(2-3-17-6)8-4-11(16)9(14)5-10(8)15/h5-6,10-11,13,15H,7-9,12,24H2,1-4H3;2-5H,1H3,(H,18,19)/t15-;/m0./s1
InChIKeySMJRBSJQDDBIEP-RSAXXLAASA-N
MW701.60 g/mol
LogP7.60
Rot. Bonds10

About 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid

8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid (PubChem CID 160875898) has the molecular formula C35H36Cl2F2N4O5 and a molecular weight of 701.60 g/mol. Its IUPAC name is 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid
PubChem CID160875898
Molecular FormulaC35H36Cl2F2N4O5
Molecular Weight701.60 g/mol
Exact Mass700.20
IUPAC Name8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid
SMILESCOCCn1c(=O)c2c(C)nccc2c2cc(Cl)c(OC[C@@H](N)CC(C)C)cc21.Cc1nccc(-c2cc(F)c(Cl)cc2F)c1C(=O)O
InChIInChI=1S/C22H28ClN3O3.C13H8ClF2NO2/c1-13(2)9-15(24)12-29-20-11-19-17(10-18(20)23)16-5-6-25-14(3)21(16)22(27)26(19)7-8-28-4;1-6-12(13(18)19)7(2-3-17-6)8-4-11(16)9(14)5-10(8)15/h5-6,10-11,13,15H,7-9,12,24H2,1-4H3;2-5H,1H3,(H,18,19)/t15-;/m0./s1
InChIKeySMJRBSJQDDBIEP-RSAXXLAASA-N
XLogP7.60
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.60
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 73213949
8-[(2S)-2-amino-4-methylpentoxy]-9-methoxy-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;8-chloro-9-iodo-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 158800636
8-[(2S)-2-amino-4-methylpentoxy]-7-fluoro-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 73214373
8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-2,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 73214296
8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 159955957
2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione
CID 86710376
N-[4-[2-(2-amino-4-methylpentoxy)-3-methylphenyl]-2-pyridinyl]acetamide
CID 118420569
tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 86710427
4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane
CID 144565646
tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate
CID 90035215
8-[(2S)-2-amino-3-cyclopropylpropoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 73213873
ethyl 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 178069931

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid (CID 160875898) is 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid is COCCn1c(=O)c2c(C)nccc2c2cc(Cl)c(OC[C@@H](N)CC(C)C)cc21.Cc1nccc(-c2cc(F)c(Cl)cc2F)c1C(=O)O.
What is the InChIKey of 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid?
The InChIKey is SMJRBSJQDDBIEP-RSAXXLAASA-N. The full InChI is InChI=1S/C22H28ClN3O3.C13H8ClF2NO2/c1-13(2)9-15(24)12-29-20-11-19-17(10-18(20)23)16-5-6-25-14(3)21(16)22(27)26(19)7-8-28-4;1-6-12(13(18)19)7(2-3-17-6)8-4-11(16)9(14)5-10(8)15/h5-6,10-11,13,15H,7-9,12,24H2,1-4H3;2-5H,1H3,(H,18,19)/t15-;/m0./s1.
What are the key properties of 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid?
8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid has a molecular weight of 701.60 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-6-(2-methoxyethyl)-4-methylbenzo[c][2,7]naphthyridin-5-one;4-(4-chloro-2,5-difluorophenyl)-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 160875898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).