2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide

C28H35ClN4O4 — CID 139092850

IUPAC2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-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)cc4c(=O)c3CN2C1=O
InChIInChI=1S/C28H35ClN4O4/c1-27(2,3)31-22(34)13-16-12-20(26(37)32-10-6-5-7-11-32)28(4)24-19(15-33(28)25(16)36)23(35)18-14-17(29)8-9-21(18)30-24/h8-9,14,16,20H,5-7,10-13,15H2,1-4H3,(H,30,35)(H,31,34)/t16-,20-,28+/m1/s1
InChIKeyVQRBDQLJDYAFNH-KFBKUSRJSA-N
MW527.07 g/mol
LogP3.69
Rot. Bonds3

About 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide

2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide (PubChem CID 139092850) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide
PubChem CID139092850
Molecular FormulaC28H35ClN4O4
Molecular Weight527.07 g/mol
Exact Mass526.23
IUPAC Name2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-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)cc4c(=O)c3CN2C1=O
InChIInChI=1S/C28H35ClN4O4/c1-27(2,3)31-22(34)13-16-12-20(26(37)32-10-6-5-7-11-32)28(4)24-19(15-33(28)25(16)36)23(35)18-14-17(29)8-9-21(18)30-24/h8-9,14,16,20H,5-7,10-13,15H2,1-4H3,(H,30,35)(H,31,34)/t16-,20-,28+/m1/s1
InChIKeyVQRBDQLJDYAFNH-KFBKUSRJSA-N
XLogP3.69
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide (CID 139092850) is 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-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)cc4c(=O)c3CN2C1=O.
What is the InChIKey of 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide?
The InChIKey is VQRBDQLJDYAFNH-KFBKUSRJSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-27(2,3)31-22(34)13-16-12-20(26(37)32-10-6-5-7-11-32)28(4)24-19(15-33(28)25(16)36)23(35)18-14-17(29)8-9-21(18)30-24/h8-9,14,16,20H,5-7,10-13,15H2,1-4H3,(H,30,35)(H,31,34)/t16-,20-,28+/m1/s1.
What are the key properties of 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide?
2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide has a molecular weight of 527.07 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5bS,6S,8R)-2-chloro-5b-methyl-9,12-dioxo-6-(piperidine-1-carbonyl)-6,7,8,11-tetrahydro-5H-indolizino[1,2-b]quinolin-8-yl]-N-tert-butylacetamide is sourced from PubChem (CID 139092850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).