tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate

C41H60N6O5 — CID 158042184

About tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate

tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate (PubChem CID 158042184) has the molecular formula C41H60N6O5 and a molecular weight of 716.97 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate
• PubChem CID: 158042184
• Molecular Formula: C41H60N6O5
• Molecular Weight: 716.97 g/mol
• Exact Mass: 716.46
• IUPAC Name: tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate
• SMILES: Cc1cc2c(cc1C)[C@@H]1CC(NC(=O)OC(C)(C)C)=C(C(N)=O)CN1CC2.Cc1cc2c(cc1C)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)CN1CC2
• InChI: InChI=1S/C21H29N3O3.C20H31N3O2/c1-12-8-14-6-7-24-11-16(19(22)25)17(23-20(26)27-21(3,4)5)10-18(24)15(14)9-13(12)2;1-12-8-14-6-7-23-11-16(21)17(22-19(24)25-20(3,4)5)10-18(23)15(14)9-13(12)2/h8-9,18H,6-7,10-11H2,1-5H3,(H2,22,25)(H,23,26);8-9,16-18H,6-7,10-11,21H2,1-5H3,(H,22,24)/t18-;16-,17-,18-/m00/s1
• InChIKey: FIMHECQIACXXTC-CBNSEZHRSA-N
• XLogP: 5.70
• TPSA: 152.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.97
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate (CID 158042184) is tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate is Cc1cc2c(cc1C)[C@@H]1CC(NC(=O)OC(C)(C)C)=C(C(N)=O)CN1CC2.Cc1cc2c(cc1C)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)CN1CC2.

What is the InChIKey of tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate?

The InChIKey is FIMHECQIACXXTC-CBNSEZHRSA-N. The full InChI is InChI=1S/C21H29N3O3.C20H31N3O2/c1-12-8-14-6-7-24-11-16(19(22)25)17(23-20(26)27-21(3,4)5)10-18(24)15(14)9-13(12)2;1-12-8-14-6-7-23-11-16(21)17(22-19(24)25-20(3,4)5)10-18(23)15(14)9-13(12)2/h8-9,18H,6-7,10-11H2,1-5H3,(H2,22,25)(H,23,26);8-9,16-18H,6-7,10-11,21H2,1-5H3,(H,22,24)/t18-;16-,17-,18-/m00/s1.

What are the key properties of tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate?

tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate has a molecular weight of 716.97 g/mol, XLogP of 5.70, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate is sourced from PubChem (CID 158042184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).