2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H29N3O — CID 135861944

IUPAC2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C20H29N3O/c1-13-5-4-9-20(2,3)16(13)12-23-10-8-17-15(11-23)19(24)22-18(21-17)14-6-7-14/h14H,4-12H2,1-3H3,(H,21,22,24)
InChIKeyYPPKZDASXUVFIR-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.53
Rot. Bonds3

About 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861944) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861944
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C20H29N3O/c1-13-5-4-9-20(2,3)16(13)12-23-10-8-17-15(11-23)19(24)22-18(21-17)14-6-7-14/h14H,4-12H2,1-3H3,(H,21,22,24)
InChIKeyYPPKZDASXUVFIR-UHFFFAOYSA-N
XLogP3.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861944) is 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1=C(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)C(C)(C)CCC1.
What is the InChIKey of 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YPPKZDASXUVFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-13-5-4-9-20(2,3)16(13)12-23-10-8-17-15(11-23)19(24)22-18(21-17)14-6-7-14/h14H,4-12H2,1-3H3,(H,21,22,24).
What are the key properties of 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 327.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).