1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone

C25H27N5O3 — CID 55526599

IUPAC1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Cn1nnc(-c2ccccc2)n1)OCCO3
InChIInChI=1S/C25H27N5O3/c1-17-19-13-21-22(33-12-11-32-21)14-20(19)25(9-5-6-10-25)16-29(17)23(31)15-30-27-24(26-28-30)18-7-3-2-4-8-18/h2-4,7-8,13-14,17H,5-6,9-12,15-16H2,1H3
InChIKeyGTHDWNPQKVPYCP-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.53
Rot. Bonds3

About 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone

1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 55526599) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID55526599
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Cn1nnc(-c2ccccc2)n1)OCCO3
InChIInChI=1S/C25H27N5O3/c1-17-19-13-21-22(33-12-11-32-21)14-20(19)25(9-5-6-10-25)16-29(17)23(31)15-30-27-24(26-28-30)18-7-3-2-4-8-18/h2-4,7-8,13-14,17H,5-6,9-12,15-16H2,1H3
InChIKeyGTHDWNPQKVPYCP-UHFFFAOYSA-N
XLogP3.53
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone with MolForge

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Related Compounds

(3-fluorophenyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
CID 16626302
cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
CID 51324675
N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide
CID 166199988
(6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide
CID 96543330
(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride
CID 119276781
4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]benzamide
CID 75657754
(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-morpholin-2-ylmethanone
CID 119699969
N-(2,6-dimethylphenyl)-2-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]acetamide
CID 40895435
5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 55509450
[(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride
CID 120619510
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 9262794

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone (CID 55526599) is 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone is CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Cn1nnc(-c2ccccc2)n1)OCCO3.
What is the InChIKey of 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is GTHDWNPQKVPYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-19-13-21-22(33-12-11-32-21)14-20(19)25(9-5-6-10-25)16-29(17)23(31)15-30-27-24(26-28-30)18-7-3-2-4-8-18/h2-4,7-8,13-14,17H,5-6,9-12,15-16H2,1H3.
What are the key properties of 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone?
1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 445.52 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 55526599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).