tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate

C27H43N3O4 — CID 101351215

IUPACtert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
SMILESCc1ccc2c(c1)[C@@H]1[C@@H](CCCN1C(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)N2
InChIInChI=1S/C27H43N3O4/c1-18-13-14-22-20(17-18)23-19(11-10-16-30(23)25(32)34-27(5,6)7)21(29-22)12-8-9-15-28-24(31)33-26(2,3)4/h13-14,17,19,21,23,29H,8-12,15-16H2,1-7H3,(H,28,31)/t19-,21+,23-/m0/s1
InChIKeyLOBFMNDWBXIJPR-WPYKKVEZSA-N
MW473.66 g/mol
LogP6.17
Rot. Bonds5

About tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate

tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate (PubChem CID 101351215) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
PubChem CID101351215
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
SMILESCc1ccc2c(c1)[C@@H]1[C@@H](CCCN1C(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)N2
InChIInChI=1S/C27H43N3O4/c1-18-13-14-22-20(17-18)23-19(11-10-16-30(23)25(32)34-27(5,6)7)21(29-22)12-8-9-15-28-24(31)33-26(2,3)4/h13-14,17,19,21,23,29H,8-12,15-16H2,1-7H3,(H,28,31)/t19-,21+,23-/m0/s1
InChIKeyLOBFMNDWBXIJPR-WPYKKVEZSA-N
XLogP6.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate (CID 101351215) is tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate is Cc1ccc2c(c1)[C@@H]1[C@@H](CCCN1C(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)N2.
What is the InChIKey of tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The InChIKey is LOBFMNDWBXIJPR-WPYKKVEZSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-18-13-14-22-20(17-18)23-19(11-10-16-30(23)25(32)34-27(5,6)7)21(29-22)12-8-9-15-28-24(31)33-26(2,3)4/h13-14,17,19,21,23,29H,8-12,15-16H2,1-7H3,(H,28,31)/t19-,21+,23-/m0/s1.
What are the key properties of tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate has a molecular weight of 473.66 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate is sourced from PubChem (CID 101351215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).