(2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C26H32N8O4 — CID 118037040

IUPAC(2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOCCNc1cc(NC(=O)N2c3nc(C=O)c(CN4CCN(C)CC4=O)cc3CC[C@@H]2C)ncc1C#N
InChIInChI=1S/C26H32N8O4/c1-17-4-5-18-10-19(14-33-8-7-32(2)15-24(33)36)22(16-35)30-25(18)34(17)26(37)31-23-11-21(28-6-9-38-3)20(12-27)13-29-23/h10-11,13,16-17H,4-9,14-15H2,1-3H3,(H2,28,29,31,37)/t17-/m0/s1
InChIKeyAUCQTHNPJSIVJX-KRWDZBQOSA-N
MW520.59 g/mol
LogP1.87
Rot. Bonds8

About (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

(2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 118037040) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID118037040
Molecular FormulaC26H32N8O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name(2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOCCNc1cc(NC(=O)N2c3nc(C=O)c(CN4CCN(C)CC4=O)cc3CC[C@@H]2C)ncc1C#N
InChIInChI=1S/C26H32N8O4/c1-17-4-5-18-10-19(14-33-8-7-32(2)15-24(33)36)22(16-35)30-25(18)34(17)26(37)31-23-11-21(28-6-9-38-3)20(12-27)13-29-23/h10-11,13,16-17H,4-9,14-15H2,1-3H3,(H2,28,29,31,37)/t17-/m0/s1
InChIKeyAUCQTHNPJSIVJX-KRWDZBQOSA-N
XLogP1.87
TPSA143.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 118037040) is (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COCCNc1cc(NC(=O)N2c3nc(C=O)c(CN4CCN(C)CC4=O)cc3CC[C@@H]2C)ncc1C#N.
What is the InChIKey of (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is AUCQTHNPJSIVJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32N8O4/c1-17-4-5-18-10-19(14-33-8-7-32(2)15-24(33)36)22(16-35)30-25(18)34(17)26(37)31-23-11-21(28-6-9-38-3)20(12-27)13-29-23/h10-11,13,16-17H,4-9,14-15H2,1-3H3,(H2,28,29,31,37)/t17-/m0/s1.
What are the key properties of (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
(2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-2-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 118037040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).