N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide

C22H25ClN5O2+ — CID 6181378

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide
SMILESCc1nccc2[nH]c(=O)c(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc12
InChIInChI=1S/C22H24ClN5O2/c1-15-18-14-19(22(30)26-20(18)5-6-24-15)21(29)25-7-8-27-9-11-28(12-10-27)17-4-2-3-16(23)13-17/h2-6,13-14H,7-12H2,1H3,(H,25,29)(H,26,30)/p+1
InChIKeyKVDSZNNEGKMTMM-UHFFFAOYSA-O
MW426.93 g/mol
LogP1.02
Rot. Bonds5

About N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide (PubChem CID 6181378) has the molecular formula C22H25ClN5O2+ and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide
PubChem CID6181378
Molecular FormulaC22H25ClN5O2+
Molecular Weight426.93 g/mol
Exact Mass426.17
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide
SMILESCc1nccc2[nH]c(=O)c(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc12
InChIInChI=1S/C22H24ClN5O2/c1-15-18-14-19(22(30)26-20(18)5-6-24-15)21(29)25-7-8-27-9-11-28(12-10-27)17-4-2-3-16(23)13-17/h2-6,13-14H,7-12H2,1H3,(H,25,29)(H,26,30)/p+1
InChIKeyKVDSZNNEGKMTMM-UHFFFAOYSA-O
XLogP1.02
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide (CID 6181378) is N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide is Cc1nccc2[nH]c(=O)c(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc12.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide?
The InChIKey is KVDSZNNEGKMTMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24ClN5O2/c1-15-18-14-19(22(30)26-20(18)5-6-24-15)21(29)25-7-8-27-9-11-28(12-10-27)17-4-2-3-16(23)13-17/h2-6,13-14H,7-12H2,1H3,(H,25,29)(H,26,30)/p+1.
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 6181378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).