N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide

C25H30N2O4 — CID 135105564

IUPACN-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2cccc(NC(=O)C(C)C)c2)CC1
InChIInChI=1S/C25H30N2O4/c1-17(2)23(28)26-20-6-4-5-19(15-20)24(29)27-12-10-25(11-13-27)22-8-7-21(30-3)16-18(22)9-14-31-25/h4-8,15-17H,9-14H2,1-3H3,(H,26,28)
InChIKeyICAGDMRBUHVDKR-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.99
Rot. Bonds4

About N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide

N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide (PubChem CID 135105564) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide
PubChem CID135105564
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2cccc(NC(=O)C(C)C)c2)CC1
InChIInChI=1S/C25H30N2O4/c1-17(2)23(28)26-20-6-4-5-19(15-20)24(29)27-12-10-25(11-13-27)22-8-7-21(30-3)16-18(22)9-14-31-25/h4-8,15-17H,9-14H2,1-3H3,(H,26,28)
InChIKeyICAGDMRBUHVDKR-UHFFFAOYSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 164689622
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 135096335
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
2-methyl-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 4094749
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135116924
imidazo[1,2-a]pyridin-6-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310408
(4-chloro-1-methylpyrrol-2-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135100622
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 135105422

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide (CID 135105564) is N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide is COc1ccc2c(c1)CCOC21CCN(C(=O)c2cccc(NC(=O)C(C)C)c2)CC1.
What is the InChIKey of N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide?
The InChIKey is ICAGDMRBUHVDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(2)23(28)26-20-6-4-5-19(15-20)24(29)27-12-10-25(11-13-27)22-8-7-21(30-3)16-18(22)9-14-31-25/h4-8,15-17H,9-14H2,1-3H3,(H,26,28).
What are the key properties of N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide?
N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide has a molecular weight of 422.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 135105564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).