[5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone

C27H31N3O — CID 58815551

IUPAC[5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone
SMILESCc1ccc2c(c1)C1(CCN(C3CC45CC4CCC35)CC1)CN2C(=O)c1ccccn1
InChIInChI=1S/C27H31N3O/c1-18-5-8-23-21(14-18)26(17-30(23)25(31)22-4-2-3-11-28-22)9-12-29(13-10-26)24-16-27-15-19(27)6-7-20(24)27/h2-5,8,11,14,19-20,24H,6-7,9-10,12-13,15-17H2,1H3
InChIKeyMFIPVTHARHKMED-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.57
Rot. Bonds2

About [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone

[5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone (PubChem CID 58815551) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone
PubChem CID58815551
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name[5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone
SMILESCc1ccc2c(c1)C1(CCN(C3CC45CC4CCC35)CC1)CN2C(=O)c1ccccn1
InChIInChI=1S/C27H31N3O/c1-18-5-8-23-21(14-18)26(17-30(23)25(31)22-4-2-3-11-28-22)9-12-29(13-10-26)24-16-27-15-19(27)6-7-20(24)27/h2-5,8,11,14,19-20,24H,6-7,9-10,12-13,15-17H2,1H3
InChIKeyMFIPVTHARHKMED-UHFFFAOYSA-N
XLogP4.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone (CID 58815551) is [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone is Cc1ccc2c(c1)C1(CCN(C3CC45CC4CCC35)CC1)CN2C(=O)c1ccccn1.
What is the InChIKey of [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone?
The InChIKey is MFIPVTHARHKMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-18-5-8-23-21(14-18)26(17-30(23)25(31)22-4-2-3-11-28-22)9-12-29(13-10-26)24-16-27-15-19(27)6-7-20(24)27/h2-5,8,11,14,19-20,24H,6-7,9-10,12-13,15-17H2,1H3.
What are the key properties of [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone?
[5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone has a molecular weight of 413.57 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 58815551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).