9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

C22H35N6O2+ — CID 73276748

IUPAC9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCN1C(=O)N(CCN2CCCCC2)C(=O)C2C1=NC1=[N+]2CCCN1C1CCCCC1
InChIInChI=1S/C22H35N6O2/c1-24-19-18(20(29)28(22(24)30)16-15-25-11-6-3-7-12-25)27-14-8-13-26(21(27)23-19)17-9-4-2-5-10-17/h17-18H,2-16H2,1H3/q+1
InChIKeyXRWBFGVCQXDQGW-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.55
Rot. Bonds4

About 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 73276748) has the molecular formula C22H35N6O2+ and a molecular weight of 415.56 g/mol. Its IUPAC name is 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID73276748
Molecular FormulaC22H35N6O2+
Molecular Weight415.56 g/mol
Exact Mass415.28
IUPAC Name9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCN1C(=O)N(CCN2CCCCC2)C(=O)C2C1=NC1=[N+]2CCCN1C1CCCCC1
InChIInChI=1S/C22H35N6O2/c1-24-19-18(20(29)28(22(24)30)16-15-25-11-6-3-7-12-25)27-14-8-13-26(21(27)23-19)17-9-4-2-5-10-17/h17-18H,2-16H2,1H3/q+1
InChIKeyXRWBFGVCQXDQGW-UHFFFAOYSA-N
XLogP1.55
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione with MolForge

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Related Compounds

8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
1,3-Dicyclohexyl-4-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 69965566
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
8-(3-aminopiperidin-1-yl)-7-cyclohexyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454801
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
9-butyl-1,3-dipropyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 60167500
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 71650871
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 73276748) is 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CN1C(=O)N(CCN2CCCCC2)C(=O)C2C1=NC1=[N+]2CCCN1C1CCCCC1.
What is the InChIKey of 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is XRWBFGVCQXDQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N6O2/c1-24-19-18(20(29)28(22(24)30)16-15-25-11-6-3-7-12-25)27-14-8-13-26(21(27)23-19)17-9-4-2-5-10-17/h17-18H,2-16H2,1H3/q+1.
What are the key properties of 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 415.56 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 73276748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).