cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate

C32H41N3O2 — CID 137483428

IUPACcyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCNc1c2c(nc3c1C(c1ccccc1C(C)CC)C(C(=O)OCC1=CC1)=C(C)N3)CCC(C)(C)C2
InChIInChI=1S/C32H41N3O2/c1-7-19(3)22-11-9-10-12-23(22)27-26(31(36)37-18-21-13-14-21)20(4)34-30-28(27)29(33-8-2)24-17-32(5,6)16-15-25(24)35-30/h9-13,19,27H,7-8,14-18H2,1-6H3,(H2,33,34,35)
InChIKeyIKNDSDVYAUBOQM-UHFFFAOYSA-N
MW499.70 g/mol
LogP7.25
Rot. Bonds8

About cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate

cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 137483428) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Namecyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID137483428
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC Namecyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCNc1c2c(nc3c1C(c1ccccc1C(C)CC)C(C(=O)OCC1=CC1)=C(C)N3)CCC(C)(C)C2
InChIInChI=1S/C32H41N3O2/c1-7-19(3)22-11-9-10-12-23(22)27-26(31(36)37-18-21-13-14-21)20(4)34-30-28(27)29(33-8-2)24-17-32(5,6)16-15-25(24)35-30/h9-13,19,27H,7-8,14-18H2,1-6H3,(H2,33,34,35)
InChIKeyIKNDSDVYAUBOQM-UHFFFAOYSA-N
XLogP7.25
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate
CID 71586425
ethyl (4S)-5-amino-4-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
CID 93030847
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135816886
ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136762010
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400
ethyl 4-(2-cyanophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 101482687
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
ethyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510475
benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351853
benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1105072

Frequently Asked Questions

What is the IUPAC name of cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate (CID 137483428) is cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate is CCNc1c2c(nc3c1C(c1ccccc1C(C)CC)C(C(=O)OCC1=CC1)=C(C)N3)CCC(C)(C)C2.
What is the InChIKey of cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is IKNDSDVYAUBOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-7-19(3)22-11-9-10-12-23(22)27-26(31(36)37-18-21-13-14-21)20(4)34-30-28(27)29(33-8-2)24-17-32(5,6)16-15-25(24)35-30/h9-13,19,27H,7-8,14-18H2,1-6H3,(H2,33,34,35).
What are the key properties of cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate?
cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 499.70 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 137483428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).