benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate

C28H25Cl2N5O4 — CID 70239927

IUPACbenzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(n2cc(C(=O)Nc3c(Cl)cncc3Cl)c(=O)c3cccnc32)CC1)OCc1ccccc1
InChIInChI=1S/C28H25Cl2N5O4/c29-22-13-31-14-23(30)24(22)34-27(37)21-15-35(26-20(25(21)36)7-4-12-32-26)19-10-8-18(9-11-19)33-28(38)39-16-17-5-2-1-3-6-17/h1-7,12-15,18-19H,8-11,16H2,(H,33,38)(H,31,34,37)
InChIKeyUBBKDVVFGLFGFB-UHFFFAOYSA-N
MW566.45 g/mol
LogP5.76
Rot. Bonds6

About benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate

benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate (PubChem CID 70239927) has the molecular formula C28H25Cl2N5O4 and a molecular weight of 566.45 g/mol. Its IUPAC name is benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate
PubChem CID70239927
Molecular FormulaC28H25Cl2N5O4
Molecular Weight566.45 g/mol
Exact Mass565.13
IUPAC Namebenzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(n2cc(C(=O)Nc3c(Cl)cncc3Cl)c(=O)c3cccnc32)CC1)OCc1ccccc1
InChIInChI=1S/C28H25Cl2N5O4/c29-22-13-31-14-23(30)24(22)34-27(37)21-15-35(26-20(25(21)36)7-4-12-32-26)19-10-8-18(9-11-19)33-28(38)39-16-17-5-2-1-3-6-17/h1-7,12-15,18-19H,8-11,16H2,(H,33,38)(H,31,34,37)
InChIKeyUBBKDVVFGLFGFB-UHFFFAOYSA-N
XLogP5.76
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.45
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate
CID 15908301
N-(3,5-dichloro-4-pyridinyl)-1-(4-methoxycyclohexyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 70240373
N-(3,5-dichloro-4-pyridinyl)-4-oxo-1-(3-pyridin-3-ylphenyl)-1,8-naphthyridine-3-carboxamide
CID 10206520
ethyl 4-oxo-1-[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]-1,8-naphthyridine-3-carboxylate
CID 139840840
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
1-(4-acetyloxycyclohexyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70240187
1-[(3S,5S)-5-(dimethylcarbamoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 20714272
1-tert-butyl-N-(3,5-dichloro-4-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110169313
1-(1-methoxycarbonylpyrrolidin-3-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 18331271
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]carbamate
CID 142544483

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate (CID 70239927) is benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate is O=C(NC1CCC(n2cc(C(=O)Nc3c(Cl)cncc3Cl)c(=O)c3cccnc32)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate?
The InChIKey is UBBKDVVFGLFGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O4/c29-22-13-31-14-23(30)24(22)34-27(37)21-15-35(26-20(25(21)36)7-4-12-32-26)19-10-8-18(9-11-19)33-28(38)39-16-17-5-2-1-3-6-17/h1-7,12-15,18-19H,8-11,16H2,(H,33,38)(H,31,34,37).
What are the key properties of benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate?
benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate has a molecular weight of 566.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 70239927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).