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

C22H33N3O — CID 135863950

IUPAC2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(CC4CC4)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C22H33N3O/c1-15-5-4-10-22(2,3)18(15)9-12-25-11-8-17-19(14-25)23-20(24-21(17)26)13-16-6-7-16/h16H,4-14H2,1-3H3,(H,23,24,26)
InChIKeyGEQQUCRPFLNSSM-UHFFFAOYSA-N
MW355.53 g/mol
LogP4.00
Rot. Bonds5

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

2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863950) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863950
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(CC4CC4)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C22H33N3O/c1-15-5-4-10-22(2,3)18(15)9-12-25-11-8-17-19(14-25)23-20(24-21(17)26)13-16-6-7-16/h16H,4-14H2,1-3H3,(H,23,24,26)
InChIKeyGEQQUCRPFLNSSM-UHFFFAOYSA-N
XLogP4.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.00
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-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863950) is 2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC1=C(CCN2CCc3c(nc(CC4CC4)[nH]c3=O)C2)C(C)(C)CCC1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GEQQUCRPFLNSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-15-5-4-10-22(2,3)18(15)9-12-25-11-8-17-19(14-25)23-20(24-21(17)26)13-16-6-7-16/h16H,4-14H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 355.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).