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

C26H47N5 — CID 162928543

IUPAC9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
SMILESCC(=CCN1CN(C)C2NCNC(N)C21)CC[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C26H47N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)11-14-26(5)19(2)9-10-20-21(26)8-7-13-25(20,3)4/h12,19,22-24,28-29H,7-11,13-17,27H2,1-6H3/t19-,22?,23?,24?,26+/m1/s1
InChIKeyPULLGXJDFQMEHX-WGQKSBQMSA-N
MW429.70 g/mol
LogP3.99
Rot. Bonds5

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

9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine (PubChem CID 162928543) has the molecular formula C26H47N5 and a molecular weight of 429.70 g/mol. Its IUPAC name is 9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine.

Molecular Properties

Compound Name9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
PubChem CID162928543
Molecular FormulaC26H47N5
Molecular Weight429.70 g/mol
Exact Mass429.38
IUPAC Name9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
SMILESCC(=CCN1CN(C)C2NCNC(N)C21)CC[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C26H47N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)11-14-26(5)19(2)9-10-20-21(26)8-7-13-25(20,3)4/h12,19,22-24,28-29H,7-11,13-17,27H2,1-6H3/t19-,22?,23?,24?,26+/m1/s1
InChIKeyPULLGXJDFQMEHX-WGQKSBQMSA-N
XLogP3.99
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.70
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
7-[3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162961314
7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine
CID 162855646
7-[5-(1,2,4a,5-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 163144506
4,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalene
CID 71441384
methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate
CID 71520817
(E)-5-[(1S,2R,4aS,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 101224042
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
2,4-dimethoxy-6-[3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]phenol
CID 74051197
4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione
CID 144530534
(Z)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-ol
CID 163006051
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-8H-purin-6-amine
CID 163149793

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
The IUPAC name of 9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine (CID 162928543) is 9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine.
What is the SMILES notation for 9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
The canonical SMILES for 9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine is CC(=CCN1CN(C)C2NCNC(N)C21)CC[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)CCC2.
What is the InChIKey of 9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
The InChIKey is PULLGXJDFQMEHX-WGQKSBQMSA-N. The full InChI is InChI=1S/C26H47N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)11-14-26(5)19(2)9-10-20-21(26)8-7-13-25(20,3)4/h12,19,22-24,28-29H,7-11,13-17,27H2,1-6H3/t19-,22?,23?,24?,26+/m1/s1.
What are the key properties of 9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine?
9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine has a molecular weight of 429.70 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine is sourced from PubChem (CID 162928543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).