N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C28H36N6O5 — CID 134475517

IUPACN-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCC/C=C/C(C#N)=C(\C=C(/C)NC(=O)N1CCCc2cc(CN3CCC(O)C3=O)c(C=O)nc21)NCCOC
InChIInChI=1S/C28H36N6O5/c1-4-5-7-21(16-29)23(30-10-13-39-3)14-19(2)31-28(38)34-11-6-8-20-15-22(24(18-35)32-26(20)34)17-33-12-9-25(36)27(33)37/h5,7,14-15,18,25,30,36H,4,6,8-13,17H2,1-3H3,(H,31,38)/b7-5+,19-14+,23-21-
InChIKeyFVUVVASJDFJLDN-AQZIDEGESA-N
MW536.63 g/mol
LogP2.33
Rot. Bonds11

About N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 134475517) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID134475517
Molecular FormulaC28H36N6O5
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC NameN-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCC/C=C/C(C#N)=C(\C=C(/C)NC(=O)N1CCCc2cc(CN3CCC(O)C3=O)c(C=O)nc21)NCCOC
InChIInChI=1S/C28H36N6O5/c1-4-5-7-21(16-29)23(30-10-13-39-3)14-19(2)31-28(38)34-11-6-8-20-15-22(24(18-35)32-26(20)34)17-33-12-9-25(36)27(33)37/h5,7,14-15,18,25,30,36H,4,6,8-13,17H2,1-3H3,(H,31,38)/b7-5+,19-14+,23-21-
InChIKeyFVUVVASJDFJLDN-AQZIDEGESA-N
XLogP2.33
TPSA147.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 134475517) is N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is CC/C=C/C(C#N)=C(\C=C(/C)NC(=O)N1CCCc2cc(CN3CCC(O)C3=O)c(C=O)nc21)NCCOC.
What is the InChIKey of N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is FVUVVASJDFJLDN-AQZIDEGESA-N. The full InChI is InChI=1S/C28H36N6O5/c1-4-5-7-21(16-29)23(30-10-13-39-3)14-19(2)31-28(38)34-11-6-8-20-15-22(24(18-35)32-26(20)34)17-33-12-9-25(36)27(33)37/h5,7,14-15,18,25,30,36H,4,6,8-13,17H2,1-3H3,(H,31,38)/b7-5+,19-14+,23-21-.
What are the key properties of N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethylamino)nona-2,4,6-trien-2-yl]-7-formyl-6-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 134475517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).