1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C27H34N4O5 — CID 108740067

IUPAC1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC1)CC2=O
InChIInChI=1S/C27H34N4O5/c1-17-15-18(2)29-26(28-17)31-11-7-19(8-12-31)25(33)30-13-9-27(10-14-30)16-21(32)20-5-6-22(34-3)24(35-4)23(20)36-27/h5-6,15,19H,7-14,16H2,1-4H3
InChIKeyLDXJUKFBWJQVOA-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.35
Rot. Bonds4

About 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108740067) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108740067
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC1)CC2=O
InChIInChI=1S/C27H34N4O5/c1-17-15-18(2)29-26(28-17)31-11-7-19(8-12-31)25(33)30-13-9-27(10-14-30)16-21(32)20-5-6-22(34-3)24(35-4)23(20)36-27/h5-6,15,19H,7-14,16H2,1-4H3
InChIKeyLDXJUKFBWJQVOA-UHFFFAOYSA-N
XLogP3.35
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108740067) is 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1OC)OC1(CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC1)CC2=O.
What is the InChIKey of 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is LDXJUKFBWJQVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-17-15-18(2)29-26(28-17)31-11-7-19(8-12-31)25(33)30-13-9-27(10-14-30)16-21(32)20-5-6-22(34-3)24(35-4)23(20)36-27/h5-6,15,19H,7-14,16H2,1-4H3.
What are the key properties of 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 494.59 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108740067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).