benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate

C27H23Cl2N5O4 — CID 15908301

IUPACbenzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate
SMILESO=C(Nc1c(Cl)cncc1Cl)c1cn(C2CCN(C(=O)OCc3ccccc3)CC2)c2ncccc2c1=O
InChIInChI=1S/C27H23Cl2N5O4/c28-21-13-30-14-22(29)23(21)32-26(36)20-15-34(25-19(24(20)35)7-4-10-31-25)18-8-11-33(12-9-18)27(37)38-16-17-5-2-1-3-6-17/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,30,32,36)
InChIKeySOKPPPYBFZYGNC-UHFFFAOYSA-N
MW552.42 g/mol
LogP5.32
Rot. Bonds5

About benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate

benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate (PubChem CID 15908301) has the molecular formula C27H23Cl2N5O4 and a molecular weight of 552.42 g/mol. Its IUPAC name is benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate
PubChem CID15908301
Molecular FormulaC27H23Cl2N5O4
Molecular Weight552.42 g/mol
Exact Mass551.11
IUPAC Namebenzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate
SMILESO=C(Nc1c(Cl)cncc1Cl)c1cn(C2CCN(C(=O)OCc3ccccc3)CC2)c2ncccc2c1=O
InChIInChI=1S/C27H23Cl2N5O4/c28-21-13-30-14-22(29)23(21)32-26(36)20-15-34(25-19(24(20)35)7-4-10-31-25)18-8-11-33(12-9-18)27(37)38-16-17-5-2-1-3-6-17/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,30,32,36)
InChIKeySOKPPPYBFZYGNC-UHFFFAOYSA-N
XLogP5.32
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]cyclohexyl]carbamate
CID 70239927
N-(3,5-dichloro-4-pyridinyl)-1-(4-methoxycyclohexyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 70240373
ethyl 4-oxo-1-[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]-1,8-naphthyridine-3-carboxylate
CID 139840840
1-(1-methoxycarbonylpyrrolidin-3-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 18331271
1-[(3S,5S)-5-(dimethylcarbamoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 20714272
benzyl 4-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 71628881
benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate
CID 156613475
1-tert-butyl-N-(3,5-dichloro-4-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110169313
benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933764
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(5-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 45489946
benzyl 4-[[(5-hydroxypyrimidine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933592

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate (CID 15908301) is benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate is O=C(Nc1c(Cl)cncc1Cl)c1cn(C2CCN(C(=O)OCc3ccccc3)CC2)c2ncccc2c1=O.
What is the InChIKey of benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is SOKPPPYBFZYGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O4/c28-21-13-30-14-22(29)23(21)32-26(36)20-15-34(25-19(24(20)35)7-4-10-31-25)18-8-11-33(12-9-18)27(37)38-16-17-5-2-1-3-6-17/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,30,32,36).
What are the key properties of benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate?
benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 552.42 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(3,5-dichloro-4-pyridinyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15908301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).