(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone

C21H25N5O2 — CID 110197649

IUPAC(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(C(=O)c2nccn2C)CC1
InChIInChI=1S/C21H25N5O2/c1-25-12-9-22-19(25)20(27)26-10-6-21(7-11-26)18-15(5-8-23-21)16-13-14(28-2)3-4-17(16)24-18/h3-4,9,12-13,23-24H,5-8,10-11H2,1-2H3
InChIKeyXDIFUXZSWFIIMV-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.19
Rot. Bonds2

About (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone

(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone (PubChem CID 110197649) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone
PubChem CID110197649
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(C(=O)c2nccn2C)CC1
InChIInChI=1S/C21H25N5O2/c1-25-12-9-22-19(25)20(27)26-10-6-21(7-11-26)18-15(5-8-23-21)16-13-14(28-2)3-4-17(16)24-18/h3-4,9,12-13,23-24H,5-8,10-11H2,1-2H3
InChIKeyXDIFUXZSWFIIMV-UHFFFAOYSA-N
XLogP2.19
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone?
The IUPAC name of (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone (CID 110197649) is (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone is COc1ccc2[nH]c3c(c2c1)CCNC31CCN(C(=O)c2nccn2C)CC1.
What is the InChIKey of (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone?
The InChIKey is XDIFUXZSWFIIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25-12-9-22-19(25)20(27)26-10-6-21(7-11-26)18-15(5-8-23-21)16-13-14(28-2)3-4-17(16)24-18/h3-4,9,12-13,23-24H,5-8,10-11H2,1-2H3.
What are the key properties of (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone?
(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 110197649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).