[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C28H31N3O5 — CID 23832016

IUPAC[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCC(OC(=O)c1c2c(nc3ccccc13)CCN(C(C)C)C2)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C28H31N3O5/c1-5-24(26(32)30-22-13-9-7-11-19(22)27(33)35-4)36-28(34)25-18-10-6-8-12-21(18)29-23-14-15-31(17(2)3)16-20(23)25/h6-13,17,24H,5,14-16H2,1-4H3,(H,30,32)
InChIKeyRUHMGFZWGGHESR-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.36
Rot. Bonds7

About [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23832016) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23832016
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCC(OC(=O)c1c2c(nc3ccccc13)CCN(C(C)C)C2)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C28H31N3O5/c1-5-24(26(32)30-22-13-9-7-11-19(22)27(33)35-4)36-28(34)25-18-10-6-8-12-21(18)29-23-14-15-31(17(2)3)16-20(23)25/h6-13,17,24H,5,14-16H2,1-4H3,(H,30,32)
InChIKeyRUHMGFZWGGHESR-UHFFFAOYSA-N
XLogP4.36
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744706
[1-(2-methylanilino)-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860465
[1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23972216
[1-(2-bromoanilino)-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23803265
[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773833
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23774140
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915973
[1-[(2-methylquinolin-4-yl)amino]-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23745089
[1-(2,4-dimethylanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860466
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744709
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23888312
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23831739

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23832016) is [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCC(OC(=O)c1c2c(nc3ccccc13)CCN(C(C)C)C2)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is RUHMGFZWGGHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-5-24(26(32)30-22-13-9-7-11-19(22)27(33)35-4)36-28(34)25-18-10-6-8-12-21(18)29-23-14-15-31(17(2)3)16-20(23)25/h6-13,17,24H,5,14-16H2,1-4H3,(H,30,32).
What are the key properties of [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23832016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).