7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine

C26H47N5 — CID 163168837

IUPAC7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
SMILESC=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCN1CN(C)C2NCNC(N)C21
InChIInChI=1S/C26H47N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,22-25,28-29H,3,7-8,10-13,15-18,27H2,1-2,4-6H3/t22-,23?,24?,25?/m0/s1
InChIKeyIJMCLNXWZXPEIS-XKBRHGKYSA-N
MW429.70 g/mol
LogP4.16
Rot. Bonds8

About 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine

7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine (PubChem CID 163168837) has the molecular formula C26H47N5 and a molecular weight of 429.70 g/mol. Its IUPAC name is 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine.

Molecular Properties

Compound Name7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
PubChem CID163168837
Molecular FormulaC26H47N5
Molecular Weight429.70 g/mol
Exact Mass429.38
IUPAC Name7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
SMILESC=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCN1CN(C)C2NCNC(N)C21
InChIInChI=1S/C26H47N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,22-25,28-29H,3,7-8,10-13,15-18,27H2,1-2,4-6H3/t22-,23?,24?,25?/m0/s1
InChIKeyIJMCLNXWZXPEIS-XKBRHGKYSA-N
XLogP4.16
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.70
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine with MolForge

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Related Compounds

6-[6-(4-Fluoro-3-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 123991766
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine
CID 141203781
4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine
CID 176569261
7-[5-(1,2,4a,5-Tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162801775
7-[5-(1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162801776
7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162801777
7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162801778
9-Methyl-7-[3-methyl-5-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pent-2-enyl]-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162802271
9-methyl-7-[3-methyl-5-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162802272
7-[5-[(1R,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162802273
7-[5-[(1R,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162802274
7-[5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162803522

Frequently Asked Questions

What is the IUPAC name of 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
The IUPAC name of 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine (CID 163168837) is 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine.
What is the SMILES notation for 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
The canonical SMILES for 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine is C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCN1CN(C)C2NCNC(N)C21.
What is the InChIKey of 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
The InChIKey is IJMCLNXWZXPEIS-XKBRHGKYSA-N. The full InChI is InChI=1S/C26H47N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,22-25,28-29H,3,7-8,10-13,15-18,27H2,1-2,4-6H3/t22-,23?,24?,25?/m0/s1.
What are the key properties of 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine has a molecular weight of 429.70 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine is sourced from PubChem (CID 163168837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).