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

C26H34N6O4 — CID 155700730

IUPACmolecular 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
SMILES[H]/N=C(/C1=CC=CC(C)(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CCOC2)C3)C1)N1CCC/C1=N\[H].[H][H]
InChIInChI=1S/C26H32N6O4.H2/c1-26(8-2-4-17(13-26)23(28)32-9-3-5-22(32)27)30-24(33)21-12-19-15-31(10-6-18(19)14-29-21)25(34)36-20-7-11-35-16-20;/h2,4,8,12,14,20,27-28H,3,5-7,9-11,13,15-16H2,1H3,(H,30,33);1H/b27-22+,28-23-;
InChIKeyNRSIXNSDAZCKRH-PYIZAJKDSA-N
MW494.60 g/mol
LogP3.04
Rot. Bonds4

About 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

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 (PubChem CID 155700730) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemolecular 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
PubChem CID155700730
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Namemolecular 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
SMILES[H]/N=C(/C1=CC=CC(C)(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CCOC2)C3)C1)N1CCC/C1=N\[H].[H][H]
InChIInChI=1S/C26H32N6O4.H2/c1-26(8-2-4-17(13-26)23(28)32-9-3-5-22(32)27)30-24(33)21-12-19-15-31(10-6-18(19)14-29-21)25(34)36-20-7-11-35-16-20;/h2,4,8,12,14,20,27-28H,3,5-7,9-11,13,15-16H2,1H3,(H,30,33);1H/b27-22+,28-23-;
InChIKeyNRSIXNSDAZCKRH-PYIZAJKDSA-N
XLogP3.04
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/C1=CC=CC(C)(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CCOC2)C3)C1)N1CCC/C1=N\[H].[H][H].
What is the InChIKey of 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?
The InChIKey is NRSIXNSDAZCKRH-PYIZAJKDSA-N. The full InChI is InChI=1S/C26H32N6O4.H2/c1-26(8-2-4-17(13-26)23(28)32-9-3-5-22(32)27)30-24(33)21-12-19-15-31(10-6-18(19)14-29-21)25(34)36-20-7-11-35-16-20;/h2,4,8,12,14,20,27-28H,3,5-7,9-11,13,15-16H2,1H3,(H,30,33);1H/b27-22+,28-23-;.
What are the key properties of 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?
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 has a molecular weight of 494.60 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155700730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).