2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline

C26H29N3O3 — CID 118468055

IUPAC2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline
SMILESCc1ncc(C2CCC3(CC2)OCCO3)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C26H29N3O3/c1-17-27-15-22(18-8-10-26(11-9-18)31-12-13-32-26)25(28-17)30-16-20-14-21(20)24-7-6-19-4-2-3-5-23(19)29-24/h2-7,15,18,20-21H,8-14,16H2,1H3/t20-,21+/m1/s1
InChIKeyCRMUWPFYEWWQJQ-RTWAWAEBSA-N
MW431.54 g/mol
LogP4.92
Rot. Bonds5

About 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline

2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline (PubChem CID 118468055) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline.

Molecular Properties

Compound Name2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline
PubChem CID118468055
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline
SMILESCc1ncc(C2CCC3(CC2)OCCO3)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C26H29N3O3/c1-17-27-15-22(18-8-10-26(11-9-18)31-12-13-32-26)25(28-17)30-16-20-14-21(20)24-7-6-19-4-2-3-5-23(19)29-24/h2-7,15,18,20-21H,8-14,16H2,1H3/t20-,21+/m1/s1
InChIKeyCRMUWPFYEWWQJQ-RTWAWAEBSA-N
XLogP4.92
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2R)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidine
CID 118468024
5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine
CID 118468036
5-(4,4-dimethylcyclohexyl)-2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidine
CID 129167315
2-[2-[(2-methyl-5-pyrimidin-5-ylpyrimidin-4-yl)oxymethyl]cyclopropyl]quinoline
CID 123547376
2-[2-[[5-(4-ethylphenyl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline
CID 123316417
4-[2-methyl-4-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-ol
CID 118468030
1,5-dimethyl-4-[2-methyl-4-[[(2R)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
CID 129160122
4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol
CID 90182156
3-methoxy-1-methyl-5-[2-methyl-4-[[(2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
CID 144632470
3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclopentan-1-one
CID 118468070
4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
CID 123338581
cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol
CID 157066367

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline?
The IUPAC name of 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline (CID 118468055) is 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline.
What is the SMILES notation for 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline?
The canonical SMILES for 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline is Cc1ncc(C2CCC3(CC2)OCCO3)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1.
What is the InChIKey of 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline?
The InChIKey is CRMUWPFYEWWQJQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-27-15-22(18-8-10-26(11-9-18)31-12-13-32-26)25(28-17)30-16-20-14-21(20)24-7-6-19-4-2-3-5-23(19)29-24/h2-7,15,18,20-21H,8-14,16H2,1H3/t20-,21+/m1/s1.
What are the key properties of 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline?
2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline has a molecular weight of 431.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[[5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline is sourced from PubChem (CID 118468055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).