(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone

C25H26N2O4 — CID 135114275

IUPAC(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)c3cccc4ncccc34)CC1)OCC2
InChIInChI=1S/C25H26N2O4/c1-29-22-15-17-8-14-31-25(20(17)16-23(22)30-2)9-12-27(13-10-25)24(28)19-5-3-7-21-18(19)6-4-11-26-21/h3-7,11,15-16H,8-10,12-14H2,1-2H3
InChIKeyNNTDLTUJHAQADJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.96
Rot. Bonds3

About (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone

(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone (PubChem CID 135114275) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone.

Molecular Properties

Compound Name(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone
PubChem CID135114275
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)c3cccc4ncccc34)CC1)OCC2
InChIInChI=1S/C25H26N2O4/c1-29-22-15-17-8-14-31-25(20(17)16-23(22)30-2)9-12-27(13-10-25)24(28)19-5-3-7-21-18(19)6-4-11-26-21/h3-7,11,15-16H,8-10,12-14H2,1-2H3
InChIKeyNNTDLTUJHAQADJ-UHFFFAOYSA-N
XLogP3.96
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 164688991
3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 135091727
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinoxalin-5-ylmethanone
CID 163312283
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)-(6-methyl-3-pyridinyl)methanone
CID 135097369
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 135109289
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 163308579
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(5-methylpyrazin-2-yl)methanone
CID 135092114
1,3-benzothiazol-5-yl-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163317714
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
CID 135100633
(2-chlorophenyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135098887

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone?
The IUPAC name of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone (CID 135114275) is (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone.
What is the SMILES notation for (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone?
The canonical SMILES for (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone is COc1cc2c(cc1OC)C1(CCN(C(=O)c3cccc4ncccc34)CC1)OCC2.
What is the InChIKey of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone?
The InChIKey is NNTDLTUJHAQADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-29-22-15-17-8-14-31-25(20(17)16-23(22)30-2)9-12-27(13-10-25)24(28)19-5-3-7-21-18(19)6-4-11-26-21/h3-7,11,15-16H,8-10,12-14H2,1-2H3.
What are the key properties of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone?
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone has a molecular weight of 418.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone is sourced from PubChem (CID 135114275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).