6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide

C28H36N6O3 — CID 155700608

IUPAC6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
SMILESC=C(/C=C\C=C(C)\C(=N\C)N1CCCC1=C)NC(=O)c1cc2c(cn1)CCN(C(=O)N1CCC(O)C1)C2
InChIInChI=1S/C28H36N6O3/c1-19(26(29-4)34-12-6-9-21(34)3)7-5-8-20(2)31-27(36)25-15-23-17-32(13-10-22(23)16-30-25)28(37)33-14-11-24(35)18-33/h5,7-8,15-16,24,35H,2-3,6,9-14,17-18H2,1,4H3,(H,31,36)/b8-5-,19-7+,29-26-
InChIKeyBLHCNMLPWBRKQO-UBOYTJAJSA-N
MW504.64 g/mol
LogP3.01
Rot. Bonds5

About 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide

6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide (PubChem CID 155700608) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
PubChem CID155700608
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
SMILESC=C(/C=C\C=C(C)\C(=N\C)N1CCCC1=C)NC(=O)c1cc2c(cn1)CCN(C(=O)N1CCC(O)C1)C2
InChIInChI=1S/C28H36N6O3/c1-19(26(29-4)34-12-6-9-21(34)3)7-5-8-20(2)31-27(36)25-15-23-17-32(13-10-22(23)16-30-25)28(37)33-14-11-24(35)18-33/h5,7-8,15-16,24,35H,2-3,6,9-14,17-18H2,1,4H3,(H,31,36)/b8-5-,19-7+,29-26-
InChIKeyBLHCNMLPWBRKQO-UBOYTJAJSA-N
XLogP3.01
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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
N-[(3Z,5E)-6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700837
6-fluoro-N-[(3Z,5E)-7-imino-7-(2-iminopyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-2-yl]-2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700636
N-[(3Z,5E)-6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700385
2-N-ethyl-7-N-[(4Z,6E)-2-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)octa-2,4,6-trien-3-yl]-3,4-dihydro-1H-2,6-naphthyridine-2,7-dicarboxamide
CID 155700682
N-[(3Z,5E)-7-imino-7-[(5R)-2-imino-5-methylpyrrolidin-1-yl]-6-methylhepta-1,3,5-trien-2-yl]-6-pyridin-2-yl-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700927
3,4-dihydro-1H-2,6-naphthyridine-2,7-dicarboxylic acid
CID 155143574
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284
oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155700623
7-N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-N-cyclopentyl-2-N-methyl-3,4-dihydro-1H-2,6-naphthyridine-2,7-dicarboxamide
CID 142483705
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methylpiperidin-1-yl)methanone
CID 79159479
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide?
The IUPAC name of 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide (CID 155700608) is 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide.
What is the SMILES notation for 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide?
The canonical SMILES for 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide is C=C(/C=C\C=C(C)\C(=N\C)N1CCCC1=C)NC(=O)c1cc2c(cn1)CCN(C(=O)N1CCC(O)C1)C2.
What is the InChIKey of 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide?
The InChIKey is BLHCNMLPWBRKQO-UBOYTJAJSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-19(26(29-4)34-12-6-9-21(34)3)7-5-8-20(2)31-27(36)25-15-23-17-32(13-10-22(23)16-30-25)28(37)33-14-11-24(35)18-33/h5,7-8,15-16,24,35H,2-3,6,9-14,17-18H2,1,4H3,(H,31,36)/b8-5-,19-7+,29-26-.
What are the key properties of 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide?
6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 155700608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).