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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine

C58H58Cl2N14O9 — CID 159964960

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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)NCc4cnccn4)cnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.NCc1cnccn1
InChIInChI=1S/C29H28ClN7O4.C24H23ClN4O5.C5H7N3/c1-29(2)16-36(17-29)24(38)15-37-25-19(9-20(12-33-25)26(39)35-14-22-13-31-7-8-32-22)10-23(28(37)41)27(40)34-11-18-3-5-21(30)6-4-18;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;6-3-5-4-7-1-2-8-5/h3-10,12-13H,11,14-17H2,1-2H3,(H,34,40)(H,35,39);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);1-2,4H,3,6H2
InChIKeyODUVSKPKVKIKAY-UHFFFAOYSA-N
MW1166.10 g/mol
LogP5.05
Rot. Bonds15

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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine

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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine (PubChem CID 159964960) has the molecular formula C58H58Cl2N14O9 and a molecular weight of 1166.10 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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine.

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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine
PubChem CID159964960
Molecular FormulaC58H58Cl2N14O9
Molecular Weight1166.10 g/mol
Exact Mass1164.39
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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)NCc4cnccn4)cnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.NCc1cnccn1
InChIInChI=1S/C29H28ClN7O4.C24H23ClN4O5.C5H7N3/c1-29(2)16-36(17-29)24(38)15-37-25-19(9-20(12-33-25)26(39)35-14-22-13-31-7-8-32-22)10-23(28(37)41)27(40)34-11-18-3-5-21(30)6-4-18;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;6-3-5-4-7-1-2-8-5/h3-10,12-13H,11,14-17H2,1-2H3,(H,34,40)(H,35,39);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);1-2,4H,3,6H2
InChIKeyODUVSKPKVKIKAY-UHFFFAOYSA-N
XLogP5.05
TPSA312.58 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.10
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine 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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine?
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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine (CID 159964960) 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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine.
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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine?
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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)NCc4cnccn4)cnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.NCc1cnccn1.
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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine?
The InChIKey is ODUVSKPKVKIKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O4.C24H23ClN4O5.C5H7N3/c1-29(2)16-36(17-29)24(38)15-37-25-19(9-20(12-33-25)26(39)35-14-22-13-31-7-8-32-22)10-23(28(37)41)27(40)34-11-18-3-5-21(30)6-4-18;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;6-3-5-4-7-1-2-8-5/h3-10,12-13H,11,14-17H2,1-2H3,(H,34,40)(H,35,39);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);1-2,4H,3,6H2.
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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine?
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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine has a molecular weight of 1166.10 g/mol, XLogP of 5.05, 15 rotatable bonds, 5 hydrogen bond donors, and 17 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]-2-oxo-6-N-(pyrazin-2-ylmethyl)-1,8-naphthyridine-3,6-dicarboxamide;pyrazin-2-ylmethanamine is sourced from PubChem (CID 159964960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).