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

C22H27N3O3 — CID 135120707

IUPAC1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cc2c(cc1OC)C1(CCN(c3cc(C4CC4)ncn3)CC1)OCC2
InChIInChI=1S/C22H27N3O3/c1-26-19-11-16-5-10-28-22(17(16)12-20(19)27-2)6-8-25(9-7-22)21-13-18(15-3-4-15)23-14-24-21/h11-15H,3-10H2,1-2H3
InChIKeyFBBROMOHFGLXNL-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.44
Rot. Bonds4

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

1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 135120707) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID135120707
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cc2c(cc1OC)C1(CCN(c3cc(C4CC4)ncn3)CC1)OCC2
InChIInChI=1S/C22H27N3O3/c1-26-19-11-16-5-10-28-22(17(16)12-20(19)27-2)6-8-25(9-7-22)21-13-18(15-3-4-15)23-14-24-21/h11-15H,3-10H2,1-2H3
InChIKeyFBBROMOHFGLXNL-UHFFFAOYSA-N
XLogP3.44
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of 1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 135120707) is 1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for 1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for 1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] is COc1cc2c(cc1OC)C1(CCN(c3cc(C4CC4)ncn3)CC1)OCC2.
What is the InChIKey of 1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is FBBROMOHFGLXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-26-19-11-16-5-10-28-22(17(16)12-20(19)27-2)6-8-25(9-7-22)21-13-18(15-3-4-15)23-14-24-21/h11-15H,3-10H2,1-2H3.
What are the key properties of 1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 381.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 135120707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).