6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine

C50H54Cl2N10O9 — CID 159218931

IUPAC6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.CN.CNC(=O)c1cnc2c(c1)cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1
InChIInChI=1S/C25H26ClN5O4.C24H23ClN4O5.CH5N/c1-25(2)13-30(14-25)20(32)12-31-21-16(8-17(11-28-21)22(33)27-3)9-19(24(31)35)23(34)29-10-15-4-6-18(26)7-5-15;1-24(2)12-28(13-24)19(30)11-29-20-15(7-16(10-26-20)23(33)34)8-18(22(29)32)21(31)27-9-14-3-5-17(25)6-4-14;1-2/h4-9,11H,10,12-14H2,1-3H3,(H,27,33)(H,29,34);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);2H2,1H3
InChIKeyKRKYHSXVCXVYIH-UHFFFAOYSA-N
MW1009.95 g/mol
LogP4.33
Rot. Bonds12

About 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine

6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine (PubChem CID 159218931) has the molecular formula C50H54Cl2N10O9 and a molecular weight of 1009.95 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine
PubChem CID159218931
Molecular FormulaC50H54Cl2N10O9
Molecular Weight1009.95 g/mol
Exact Mass1008.35
IUPAC Name6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.CN.CNC(=O)c1cnc2c(c1)cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1
InChIInChI=1S/C25H26ClN5O4.C24H23ClN4O5.CH5N/c1-25(2)13-30(14-25)20(32)12-31-21-16(8-17(11-28-21)22(33)27-3)9-19(24(31)35)23(34)29-10-15-4-6-18(26)7-5-15;1-24(2)12-28(13-24)19(30)11-29-20-15(7-16(10-26-20)23(33)34)8-18(22(29)32)21(31)27-9-14-3-5-17(25)6-4-14;1-2/h4-9,11H,10,12-14H2,1-3H3,(H,27,33)(H,29,34);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);2H2,1H3
InChIKeyKRKYHSXVCXVYIH-UHFFFAOYSA-N
XLogP4.33
TPSA261.02 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.95
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine?
The IUPAC name of 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine (CID 159218931) is 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine?
The canonical SMILES for 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.CN.CNC(=O)c1cnc2c(c1)cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1.
What is the InChIKey of 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine?
The InChIKey is KRKYHSXVCXVYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4.C24H23ClN4O5.CH5N/c1-25(2)13-30(14-25)20(32)12-31-21-16(8-17(11-28-21)22(33)27-3)9-19(24(31)35)23(34)29-10-15-4-6-18(26)7-5-15;1-24(2)12-28(13-24)19(30)11-29-20-15(7-16(10-26-20)23(33)34)8-18(22(29)32)21(31)27-9-14-3-5-17(25)6-4-14;1-2/h4-9,11H,10,12-14H2,1-3H3,(H,27,33)(H,29,34);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);2H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine?
6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine has a molecular weight of 1009.95 g/mol, XLogP of 4.33, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-N-methyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;methanamine is sourced from PubChem (CID 159218931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).