[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone

C25H31N3O4 — CID 164688991

IUPAC[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc2c(cc1OC)C1(CCN(c3ncccc3C(=O)N3CCCC3)CC1)OCC2
InChIInChI=1S/C25H31N3O4/c1-30-21-16-18-7-15-32-25(20(18)17-22(21)31-2)8-13-27(14-9-25)23-19(6-5-10-26-23)24(29)28-11-3-4-12-28/h5-6,10,16-17H,3-4,7-9,11-15H2,1-2H3
InChIKeyDXARNBWGALPOHR-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.40
Rot. Bonds4

About [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone

[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 164688991) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID164688991
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc2c(cc1OC)C1(CCN(c3ncccc3C(=O)N3CCCC3)CC1)OCC2
InChIInChI=1S/C25H31N3O4/c1-30-21-16-18-7-15-32-25(20(18)17-22(21)31-2)8-13-27(14-9-25)23-19(6-5-10-26-23)24(29)28-11-3-4-12-28/h5-6,10,16-17H,3-4,7-9,11-15H2,1-2H3
InChIKeyDXARNBWGALPOHR-UHFFFAOYSA-N
XLogP3.40
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone
CID 135114275
3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 135091727
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6-methyl-3-pyridinyl)methanone
CID 135097369
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 135109289
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 38446595
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(5-methylpyrazin-2-yl)methanone
CID 135092114
1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone
CID 163307960
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 163308579
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
1,3-benzothiazol-5-yl-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163317714
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
CID 135100633

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 164688991) is [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone is COc1cc2c(cc1OC)C1(CCN(c3ncccc3C(=O)N3CCCC3)CC1)OCC2.
What is the InChIKey of [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DXARNBWGALPOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-30-21-16-18-7-15-32-25(20(18)17-22(21)31-2)8-13-27(14-9-25)23-19(6-5-10-26-23)24(29)28-11-3-4-12-28/h5-6,10,16-17H,3-4,7-9,11-15H2,1-2H3.
What are the key properties of [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 437.54 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 164688991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).