N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane

C29H40N6O3 — CID 155700923

IUPACN-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane
SMILESC=C(/C=C\C=C(/C)c1nnc2n1CCC2)NC(=O)c1cc2c(cn1)CCN(C(=O)C(O)CC(C)C)C2.CC
InChIInChI=1S/C27H34N6O3.C2H6/c1-17(2)13-23(34)27(36)32-12-10-20-15-28-22(14-21(20)16-32)26(35)29-19(4)8-5-7-18(3)25-31-30-24-9-6-11-33(24)25;1-2/h5,7-8,14-15,17,23,34H,4,6,9-13,16H2,1-3H3,(H,29,35);1-2H3/b8-5-,18-7+;
InChIKeyPMQXTFHVOCBPSX-NULYGVLDSA-N
MW520.68 g/mol
LogP3.84
Rot. Bonds8

About N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane

N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane (PubChem CID 155700923) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane
PubChem CID155700923
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC NameN-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane
SMILESC=C(/C=C\C=C(/C)c1nnc2n1CCC2)NC(=O)c1cc2c(cn1)CCN(C(=O)C(O)CC(C)C)C2.CC
InChIInChI=1S/C27H34N6O3.C2H6/c1-17(2)13-23(34)27(36)32-12-10-20-15-28-22(14-21(20)16-32)26(35)29-19(4)8-5-7-18(3)25-31-30-24-9-6-11-33(24)25;1-2/h5,7-8,14-15,17,23,34H,4,6,9-13,16H2,1-3H3,(H,29,35);1-2H3/b8-5-,18-7+;
InChIKeyPMQXTFHVOCBPSX-NULYGVLDSA-N
XLogP3.84
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane?
The IUPAC name of N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane (CID 155700923) is N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane.
What is the SMILES notation for N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane?
The canonical SMILES for N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane is C=C(/C=C\C=C(/C)c1nnc2n1CCC2)NC(=O)c1cc2c(cn1)CCN(C(=O)C(O)CC(C)C)C2.CC.
What is the InChIKey of N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane?
The InChIKey is PMQXTFHVOCBPSX-NULYGVLDSA-N. The full InChI is InChI=1S/C27H34N6O3.C2H6/c1-17(2)13-23(34)27(36)32-12-10-20-15-28-22(14-21(20)16-32)26(35)29-19(4)8-5-7-18(3)25-31-30-24-9-6-11-33(24)25;1-2/h5,7-8,14-15,17,23,34H,4,6,9-13,16H2,1-3H3,(H,29,35);1-2H3/b8-5-,18-7+;.
What are the key properties of N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane?
N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane has a molecular weight of 520.68 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane is sourced from PubChem (CID 155700923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).