prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate

C29H37N3O4 — CID 58919437

IUPACprop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
SMILESC=CCOC(=O)N1CCC[C@H]2C(c3ccc(OCC)cc3)Nc3ccc(C(=O)N(CC)CC)cc3[C@H]21
InChIInChI=1S/C29H37N3O4/c1-5-18-36-29(34)32-17-9-10-23-26(20-11-14-22(15-12-20)35-8-4)30-25-16-13-21(19-24(25)27(23)32)28(33)31(6-2)7-3/h5,11-16,19,23,26-27,30H,1,6-10,17-18H2,2-4H3/t23-,26?,27-/m0/s1
InChIKeyBYVABHJXZMXIEP-BBDOPMDFSA-N
MW491.63 g/mol
LogP5.81
Rot. Bonds8

About prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate

prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate (PubChem CID 58919437) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
PubChem CID58919437
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Nameprop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
SMILESC=CCOC(=O)N1CCC[C@H]2C(c3ccc(OCC)cc3)Nc3ccc(C(=O)N(CC)CC)cc3[C@H]21
InChIInChI=1S/C29H37N3O4/c1-5-18-36-29(34)32-17-9-10-23-26(20-11-14-22(15-12-20)35-8-4)30-25-16-13-21(19-24(25)27(23)32)28(33)31(6-2)7-3/h5,11-16,19,23,26-27,30H,1,6-10,17-18H2,2-4H3/t23-,26?,27-/m0/s1
InChIKeyBYVABHJXZMXIEP-BBDOPMDFSA-N
XLogP5.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The IUPAC name of prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate (CID 58919437) is prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The canonical SMILES for prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate is C=CCOC(=O)N1CCC[C@H]2C(c3ccc(OCC)cc3)Nc3ccc(C(=O)N(CC)CC)cc3[C@H]21.
What is the InChIKey of prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The InChIKey is BYVABHJXZMXIEP-BBDOPMDFSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-18-36-29(34)32-17-9-10-23-26(20-11-14-22(15-12-20)35-8-4)30-25-16-13-21(19-24(25)27(23)32)28(33)31(6-2)7-3/h5,11-16,19,23,26-27,30H,1,6-10,17-18H2,2-4H3/t23-,26?,27-/m0/s1.
What are the key properties of prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate is sourced from PubChem (CID 58919437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).