2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C19H30N4O — CID 56912677

IUPAC2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOC1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)CC1
InChIInChI=1S/C19H30N4O/c1-24-15-8-12-23(13-9-15)19-16-6-10-20-11-7-17(16)21-18(22-19)14-4-2-3-5-14/h14-15,20H,2-13H2,1H3
InChIKeyBWFMRMOGXAWTNR-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.44
Rot. Bonds3

About 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 56912677) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID56912677
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOC1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)CC1
InChIInChI=1S/C19H30N4O/c1-24-15-8-12-23(13-9-15)19-16-6-10-20-11-7-17(16)21-18(22-19)14-4-2-3-5-14/h14-15,20H,2-13H2,1H3
InChIKeyBWFMRMOGXAWTNR-UHFFFAOYSA-N
XLogP2.44
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 56912677) is 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is COC1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)CC1.
What is the InChIKey of 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is BWFMRMOGXAWTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-24-15-8-12-23(13-9-15)19-16-6-10-20-11-7-17(16)21-18(22-19)14-4-2-3-5-14/h14-15,20H,2-13H2,1H3.
What are the key properties of 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 330.48 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 56912677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).