(1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

C29H41ClN4O3 — CID 44601643

IUPAC(1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C
InChIInChI=1S/C29H41ClN4O3/c1-16(2)34(17(3)4)27(37)22-13-18(14-24(35)32-28(5,6)7)26(36)33-12-11-20-21-15-19(30)9-10-23(21)31-25(20)29(22,33)8/h9-10,15-18,22,31H,11-14H2,1-8H3,(H,32,35)/t18-,22-,29+/m1/s1
InChIKeyPGCCSJRZJJICCN-XZNQMBMJSA-N
MW529.13 g/mol
LogP5.01
Rot. Bonds5

About (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

(1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44601643) has the molecular formula C29H41ClN4O3 and a molecular weight of 529.13 g/mol. Its IUPAC name is (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44601643
Molecular FormulaC29H41ClN4O3
Molecular Weight529.13 g/mol
Exact Mass528.29
IUPAC Name(1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C
InChIInChI=1S/C29H41ClN4O3/c1-16(2)34(17(3)4)27(37)22-13-18(14-24(35)32-28(5,6)7)26(36)33-12-11-20-21-15-19(30)9-10-23(21)31-25(20)29(22,33)8/h9-10,15-18,22,31H,11-14H2,1-8H3,(H,32,35)/t18-,22-,29+/m1/s1
InChIKeyPGCCSJRZJJICCN-XZNQMBMJSA-N
XLogP5.01
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.13
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The IUPAC name of (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44601643) is (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.
What is the SMILES notation for (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The canonical SMILES for (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C.
What is the InChIKey of (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The InChIKey is PGCCSJRZJJICCN-XZNQMBMJSA-N. The full InChI is InChI=1S/C29H41ClN4O3/c1-16(2)34(17(3)4)27(37)22-13-18(14-24(35)32-28(5,6)7)26(36)33-12-11-20-21-15-19(30)9-10-23(21)31-25(20)29(22,33)8/h9-10,15-18,22,31H,11-14H2,1-8H3,(H,32,35)/t18-,22-,29+/m1/s1.
What are the key properties of (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
(1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide has a molecular weight of 529.13 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is sourced from PubChem (CID 44601643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).