methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate

C16H23N3O2 — CID 114738187

IUPACmethyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CCCCCC2)nc2c1CNCC2
InChIInChI=1S/C16H23N3O2/c1-21-16(20)14-12-10-17-9-8-13(12)18-15(19-14)11-6-4-2-3-5-7-11/h11,17H,2-10H2,1H3
InChIKeyGBSKRQUOXPWMPA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.35
Rot. Bonds2

About methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate

methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate (PubChem CID 114738187) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
PubChem CID114738187
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CCCCCC2)nc2c1CNCC2
InChIInChI=1S/C16H23N3O2/c1-21-16(20)14-12-10-17-9-8-13(12)18-15(19-14)11-6-4-2-3-5-7-11/h11,17H,2-10H2,1H3
InChIKeyGBSKRQUOXPWMPA-UHFFFAOYSA-N
XLogP2.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate (CID 114738187) is methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CCCCCC2)nc2c1CNCC2.
What is the InChIKey of methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The InChIKey is GBSKRQUOXPWMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-16(20)14-12-10-17-9-8-13(12)18-15(19-14)11-6-4-2-3-5-7-11/h11,17H,2-10H2,1H3.
What are the key properties of methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114738187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).