1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide

C19H29N7O3 — CID 73259524

IUPAC1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C19H29N7O3/c1-11-12(2)26-14-16(23(3)19(29)22-17(14)28)21-18(26)25(11)8-4-7-24-9-5-13(6-10-24)15(20)27/h13-14,16H,4-10H2,1-3H3,(H2,20,27)(H,22,28,29)
InChIKeyRMHORPWOBXIGTE-UHFFFAOYSA-N
MW403.49 g/mol
LogP-0.31
Rot. Bonds5

About 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide

1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide (PubChem CID 73259524) has the molecular formula C19H29N7O3 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
PubChem CID73259524
Molecular FormulaC19H29N7O3
Molecular Weight403.49 g/mol
Exact Mass403.23
IUPAC Name1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C19H29N7O3/c1-11-12(2)26-14-16(23(3)19(29)22-17(14)28)21-18(26)25(11)8-4-7-24-9-5-13(6-10-24)15(20)27/h13-14,16H,4-10H2,1-3H3,(H2,20,27)(H,22,28,29)
InChIKeyRMHORPWOBXIGTE-UHFFFAOYSA-N
XLogP-0.31
TPSA114.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
4,7,8-Trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
4,7-Dimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259127
1-[3-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
CID 73259540
6-[3-(Azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259686
1-[2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperidine-4-carboxamide
CID 73259700
6-Butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280924
6-Hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280926
4,7-Dimethyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283764
6-[2-(3,5-Dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283830
4,7,8-Trimethyl-6-[2-(3-methylpiperidin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284272
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284273

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide (CID 73259524) is 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide?
The InChIKey is RMHORPWOBXIGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O3/c1-11-12(2)26-14-16(23(3)19(29)22-17(14)28)21-18(26)25(11)8-4-7-24-9-5-13(6-10-24)15(20)27/h13-14,16H,4-10H2,1-3H3,(H2,20,27)(H,22,28,29).
What are the key properties of 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide?
1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide has a molecular weight of 403.49 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 73259524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).