N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine

C27H41N5O — CID 10939343

IUPACN-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine
SMILESCON(C/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12)c1ncnc2c1ncn2C
InChIInChI=1S/C27H41N5O/c1-19(13-16-32(33-7)25-23-24(28-17-29-25)31(6)18-30-23)11-14-26(4)21(3)12-15-27(5)20(2)9-8-10-22(26)27/h9,13,17-18,21-22H,8,10-12,14-16H2,1-7H3/b19-13+/t21-,22-,26+,27+/m1/s1
InChIKeyYJCKIWSKLCQUJC-DSEFFAGJSA-N
MW451.66 g/mol
LogP6.26
Rot. Bonds7

About N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine

N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine (PubChem CID 10939343) has the molecular formula C27H41N5O and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine.

Molecular Properties

Compound NameN-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine
PubChem CID10939343
Molecular FormulaC27H41N5O
Molecular Weight451.66 g/mol
Exact Mass451.33
IUPAC NameN-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine
SMILESCON(C/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12)c1ncnc2c1ncn2C
InChIInChI=1S/C27H41N5O/c1-19(13-16-32(33-7)25-23-24(28-17-29-25)31(6)18-30-23)11-14-26(4)21(3)12-15-27(5)20(2)9-8-10-22(26)27/h9,13,17-18,21-22H,8,10-12,14-16H2,1-7H3/b19-13+/t21-,22-,26+,27+/m1/s1
InChIKeyYJCKIWSKLCQUJC-DSEFFAGJSA-N
XLogP6.26
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine?
The IUPAC name of N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine (CID 10939343) is N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine.
What is the SMILES notation for N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine?
The canonical SMILES for N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine is CON(C/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12)c1ncnc2c1ncn2C.
What is the InChIKey of N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine?
The InChIKey is YJCKIWSKLCQUJC-DSEFFAGJSA-N. The full InChI is InChI=1S/C27H41N5O/c1-19(13-16-32(33-7)25-23-24(28-17-29-25)31(6)18-30-23)11-14-26(4)21(3)12-15-27(5)20(2)9-8-10-22(26)27/h9,13,17-18,21-22H,8,10-12,14-16H2,1-7H3/b19-13+/t21-,22-,26+,27+/m1/s1.
What are the key properties of N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine?
N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine has a molecular weight of 451.66 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine is sourced from PubChem (CID 10939343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).