[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

C23H31N5O3 — CID 163310711

IUPAC[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2cn(C3CCC(N)CC3)nn2)CC1
InChIInChI=1S/C23H31N5O3/c1-30-19-6-7-20-16(14-19)8-13-31-23(20)9-11-27(12-10-23)22(29)21-15-28(26-25-21)18-4-2-17(24)3-5-18/h6-7,14-15,17-18H,2-5,8-13,24H2,1H3
InChIKeyNSKHPBGXOLHJMW-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.43
Rot. Bonds3

About [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (PubChem CID 163310711) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
PubChem CID163310711
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2cn(C3CCC(N)CC3)nn2)CC1
InChIInChI=1S/C23H31N5O3/c1-30-19-6-7-20-16(14-19)8-13-31-23(20)9-11-27(12-10-23)22(29)21-15-28(26-25-21)18-4-2-17(24)3-5-18/h6-7,14-15,17-18H,2-5,8-13,24H2,1H3
InChIKeyNSKHPBGXOLHJMW-UHFFFAOYSA-N
XLogP2.43
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-thiazol-4-yl)methanone
CID 135105422
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
(4-chloro-1-methylpyrrol-2-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135100622
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
imidazo[1,2-a]pyridin-6-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310408
cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
CID 163310104
5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione
CID 135119938
2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135116924
1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one
CID 135093120

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (CID 163310711) is [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is COc1ccc2c(c1)CCOC21CCN(C(=O)c2cn(C3CCC(N)CC3)nn2)CC1.
What is the InChIKey of [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The InChIKey is NSKHPBGXOLHJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-30-19-6-7-20-16(14-19)8-13-31-23(20)9-11-27(12-10-23)22(29)21-15-28(26-25-21)18-4-2-17(24)3-5-18/h6-7,14-15,17-18H,2-5,8-13,24H2,1H3.
What are the key properties of [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone has a molecular weight of 425.53 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 163310711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).