5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C31H38ClN5O3 — CID 166653413

IUPAC5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1ncc(Cl)cc1C(=O)NC1CCC(CN2C(=O)C3(CCN(C(=O)N4CCCC4)CC3)c3ccccc32)CC1
InChIInChI=1S/C31H38ClN5O3/c1-21-25(18-23(32)19-33-21)28(38)34-24-10-8-22(9-11-24)20-37-27-7-3-2-6-26(27)31(29(37)39)12-16-36(17-13-31)30(40)35-14-4-5-15-35/h2-3,6-7,18-19,22,24H,4-5,8-17,20H2,1H3,(H,34,38)
InChIKeyOZBBCUQFGYRDHJ-UHFFFAOYSA-N
MW564.13 g/mol
LogP4.93
Rot. Bonds4

About 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 166653413) has the molecular formula C31H38ClN5O3 and a molecular weight of 564.13 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID166653413
Molecular FormulaC31H38ClN5O3
Molecular Weight564.13 g/mol
Exact Mass563.27
IUPAC Name5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1ncc(Cl)cc1C(=O)NC1CCC(CN2C(=O)C3(CCN(C(=O)N4CCCC4)CC3)c3ccccc32)CC1
InChIInChI=1S/C31H38ClN5O3/c1-21-25(18-23(32)19-33-21)28(38)34-24-10-8-22(9-11-24)20-37-27-7-3-2-6-26(27)31(29(37)39)12-16-36(17-13-31)30(40)35-14-4-5-15-35/h2-3,6-7,18-19,22,24H,4-5,8-17,20H2,1H3,(H,34,38)
InChIKeyOZBBCUQFGYRDHJ-UHFFFAOYSA-N
XLogP4.93
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.13
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 166653413) is 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1ncc(Cl)cc1C(=O)NC1CCC(CN2C(=O)C3(CCN(C(=O)N4CCCC4)CC3)c3ccccc32)CC1.
What is the InChIKey of 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is OZBBCUQFGYRDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O3/c1-21-25(18-23(32)19-33-21)28(38)34-24-10-8-22(9-11-24)20-37-27-7-3-2-6-26(27)31(29(37)39)12-16-36(17-13-31)30(40)35-14-4-5-15-35/h2-3,6-7,18-19,22,24H,4-5,8-17,20H2,1H3,(H,34,38).
What are the key properties of 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 564.13 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[4-[[2-oxo-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 166653413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).