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

C23H37N6O2+ — CID 73279159

IUPAC9-cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC1CN(C2CCCCC2)C2=[N+](C1)C1C(=O)N(CCN3CCCCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C23H37N6O2/c1-17-15-28(18-9-5-3-6-10-18)22-24-20-19(29(22)16-17)21(30)27(23(31)25(20)2)14-13-26-11-7-4-8-12-26/h17-19H,3-16H2,1-2H3/q+1
InChIKeyQKRBBIXDPSMNGD-UHFFFAOYSA-N
MW429.59 g/mol
LogP1.80
Rot. Bonds4

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

9-cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 73279159) has the molecular formula C23H37N6O2+ and a molecular weight of 429.59 g/mol. Its IUPAC name is 9-cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID73279159
Molecular FormulaC23H37N6O2+
Molecular Weight429.59 g/mol
Exact Mass429.30
IUPAC Name9-cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC1CN(C2CCCCC2)C2=[N+](C1)C1C(=O)N(CCN3CCCCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C23H37N6O2/c1-17-15-28(18-9-5-3-6-10-18)22-24-20-19(29(22)16-17)21(30)27(23(31)25(20)2)14-13-26-11-7-4-8-12-26/h17-19H,3-16H2,1-2H3/q+1
InChIKeyQKRBBIXDPSMNGD-UHFFFAOYSA-N
XLogP1.80
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
CID 162053274
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
8-Cyclohexyl-7-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9923006
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
3,7,9-Trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73258148

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-1,7-dimethyl-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-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 73279159) is 9-cyclohexyl-1,7-dimethyl-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-1,7-dimethyl-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-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CC1CN(C2CCCCC2)C2=[N+](C1)C1C(=O)N(CCN3CCCCC3)C(=O)N(C)C1=N2.
What is the InChIKey of 9-cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is QKRBBIXDPSMNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N6O2/c1-17-15-28(18-9-5-3-6-10-18)22-24-20-19(29(22)16-17)21(30)27(23(31)25(20)2)14-13-26-11-7-4-8-12-26/h17-19H,3-16H2,1-2H3/q+1.
What are the key properties of 9-cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 429.59 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 73279159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).