oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

C27H34N6O4 — CID 155700896

IUPACoxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILES[H]/N=C(/C1=CC=CC(C)(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CCOC2)C3)C1)N1/C(=N/[H])CC[C@H]1C
InChIInChI=1S/C27H34N6O4/c1-17-5-6-23(28)33(17)24(29)18-4-3-9-27(2,13-18)31-25(34)22-12-20-15-32(10-7-19(20)14-30-22)26(35)37-21-8-11-36-16-21/h3-4,9,12,14,17,21,28-29H,5-8,10-11,13,15-16H2,1-2H3,(H,31,34)/b28-23+,29-24-/t17-,21?,27?/m1/s1
InChIKeyLUTQHUXSHCBLAU-SDOPHJNUSA-N
MW506.61 g/mol
LogP3.18
Rot. Bonds4

About oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (PubChem CID 155700896) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
PubChem CID155700896
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Nameoxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILES[H]/N=C(/C1=CC=CC(C)(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CCOC2)C3)C1)N1/C(=N/[H])CC[C@H]1C
InChIInChI=1S/C27H34N6O4/c1-17-5-6-23(28)33(17)24(29)18-4-3-9-27(2,13-18)31-25(34)22-12-20-15-32(10-7-19(20)14-30-22)26(35)37-21-8-11-36-16-21/h3-4,9,12,14,17,21,28-29H,5-8,10-11,13,15-16H2,1-2H3,(H,31,34)/b28-23+,29-24-/t17-,21?,27?/m1/s1
InChIKeyLUTQHUXSHCBLAU-SDOPHJNUSA-N
XLogP3.18
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate with MolForge

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Related Compounds

molecular hydrogen;oxolan-3-yl 7-[[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155700730
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
oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 137387745
N-[5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]-6-(pyridine-2-carbonyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700461
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
2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155700472
oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157686
oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 135170764
2-[2-(oxolan-3-yloxy)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535137
3,4-dihydro-1H-2,6-naphthyridine-2,7-dicarboxylic acid
CID 155143574
oxolan-3-yl 4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 154786047
7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylic acid
CID 155143548

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The IUPAC name of oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (CID 155700896) is oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.
What is the SMILES notation for oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The canonical SMILES for oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is [H]/N=C(/C1=CC=CC(C)(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CCOC2)C3)C1)N1/C(=N/[H])CC[C@H]1C.
What is the InChIKey of oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The InChIKey is LUTQHUXSHCBLAU-SDOPHJNUSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-17-5-6-23(28)33(17)24(29)18-4-3-9-27(2,13-18)31-25(34)22-12-20-15-32(10-7-19(20)14-30-22)26(35)37-21-8-11-36-16-21/h3-4,9,12,14,17,21,28-29H,5-8,10-11,13,15-16H2,1-2H3,(H,31,34)/b28-23+,29-24-/t17-,21?,27?/m1/s1.
What are the key properties of oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 155700896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).