2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide

C28H37ClN4O3 — CID 44601631

IUPAC2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C28H37ClN4O3/c1-27(2,3)31-23(34)15-17-14-21(26(36)32-11-6-5-7-12-32)28(4)24-19(10-13-33(28)25(17)35)20-16-18(29)8-9-22(20)30-24/h8-9,16-17,21,30H,5-7,10-15H2,1-4H3,(H,31,34)/t17-,21-,28+/m1/s1
InChIKeyBOQMBHVONJJNFN-TUQAPMAVSA-N
MW513.08 g/mol
LogP4.37
Rot. Bonds3

About 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide

2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide (PubChem CID 44601631) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide
PubChem CID44601631
Molecular FormulaC28H37ClN4O3
Molecular Weight513.08 g/mol
Exact Mass512.26
IUPAC Name2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C28H37ClN4O3/c1-27(2,3)31-23(34)15-17-14-21(26(36)32-11-6-5-7-12-32)28(4)24-19(10-13-33(28)25(17)35)20-16-18(29)8-9-22(20)30-24/h8-9,16-17,21,30H,5-7,10-15H2,1-4H3,(H,31,34)/t17-,21-,28+/m1/s1
InChIKeyBOQMBHVONJJNFN-TUQAPMAVSA-N
XLogP4.37
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide (CID 44601631) is 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O.
What is the InChIKey of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide?
The InChIKey is BOQMBHVONJJNFN-TUQAPMAVSA-N. The full InChI is InChI=1S/C28H37ClN4O3/c1-27(2,3)31-23(34)15-17-14-21(26(36)32-11-6-5-7-12-32)28(4)24-19(10-13-33(28)25(17)35)20-16-18(29)8-9-22(20)30-24/h8-9,16-17,21,30H,5-7,10-15H2,1-4H3,(H,31,34)/t17-,21-,28+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide?
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide has a molecular weight of 513.08 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide is sourced from PubChem (CID 44601631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).