3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole

C26H36N4O — CID 163949508

IUPAC3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole
SMILESC=C1C(CCN2CCC(c3noc4cc(C)ccc34)CC2)=C(C)N(C)C2CCCCN12
InChIInChI=1S/C26H36N4O/c1-18-8-9-23-24(17-18)31-27-26(23)21-10-14-29(15-11-21)16-12-22-19(2)28(4)25-7-5-6-13-30(25)20(22)3/h8-9,17,21,25H,3,5-7,10-16H2,1-2,4H3
InChIKeyRYBXCYPDPWSDFE-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.25
Rot. Bonds4

About 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole

3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole (PubChem CID 163949508) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole
PubChem CID163949508
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole
SMILESC=C1C(CCN2CCC(c3noc4cc(C)ccc34)CC2)=C(C)N(C)C2CCCCN12
InChIInChI=1S/C26H36N4O/c1-18-8-9-23-24(17-18)31-27-26(23)21-10-14-29(15-11-21)16-12-22-19(2)28(4)25-7-5-6-13-30(25)20(22)3/h8-9,17,21,25H,3,5-7,10-16H2,1-2,4H3
InChIKeyRYBXCYPDPWSDFE-UHFFFAOYSA-N
XLogP5.25
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole?
The IUPAC name of 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole (CID 163949508) is 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole?
The canonical SMILES for 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole is C=C1C(CCN2CCC(c3noc4cc(C)ccc34)CC2)=C(C)N(C)C2CCCCN12.
What is the InChIKey of 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole?
The InChIKey is RYBXCYPDPWSDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O/c1-18-8-9-23-24(17-18)31-27-26(23)21-10-14-29(15-11-21)16-12-22-19(2)28(4)25-7-5-6-13-30(25)20(22)3/h8-9,17,21,25H,3,5-7,10-16H2,1-2,4H3.
What are the key properties of 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole?
3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole has a molecular weight of 420.60 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,2-dimethyl-4-methylidene-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-4-yl]-6-methyl-1,2-benzoxazole is sourced from PubChem (CID 163949508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).