7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine

C27H49N5 — CID 162855645

IUPAC7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
SMILESCC(=CCCN1CN(C)C2NCNC(N)C21)CCC1(C)C(C)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C27H49N5/c1-19(9-8-16-32-18-31(6)25-23(32)24(28)29-17-30-25)12-14-26(4)21(3)13-15-27(5)20(2)10-7-11-22(26)27/h9-10,21-25,29-30H,7-8,11-18,28H2,1-6H3
InChIKeyODTKLARLZVCKPM-UHFFFAOYSA-N
MW443.72 g/mol
LogP4.24
Rot. Bonds6

About 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine

7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine (PubChem CID 162855645) has the molecular formula C27H49N5 and a molecular weight of 443.72 g/mol. Its IUPAC name is 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine.

Molecular Properties

Compound Name7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
PubChem CID162855645
Molecular FormulaC27H49N5
Molecular Weight443.72 g/mol
Exact Mass443.40
IUPAC Name7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
SMILESCC(=CCCN1CN(C)C2NCNC(N)C21)CCC1(C)C(C)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C27H49N5/c1-19(9-8-16-32-18-31(6)25-23(32)24(28)29-17-30-25)12-14-26(4)21(3)13-15-27(5)20(2)10-7-11-22(26)27/h9-10,21-25,29-30H,7-8,11-18,28H2,1-6H3
InChIKeyODTKLARLZVCKPM-UHFFFAOYSA-N
XLogP4.24
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.72
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
The IUPAC name of 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine (CID 162855645) is 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine.
What is the SMILES notation for 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
The canonical SMILES for 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine is CC(=CCCN1CN(C)C2NCNC(N)C21)CCC1(C)C(C)CCC2(C)C(C)=CCCC21.
What is the InChIKey of 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
The InChIKey is ODTKLARLZVCKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N5/c1-19(9-8-16-32-18-31(6)25-23(32)24(28)29-17-30-25)12-14-26(4)21(3)13-15-27(5)20(2)10-7-11-22(26)27/h9-10,21-25,29-30H,7-8,11-18,28H2,1-6H3.
What are the key properties of 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine has a molecular weight of 443.72 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine is sourced from PubChem (CID 162855645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).