(1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine

C25H32N2 — CID 10473705

IUPAC(1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
SMILESC[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C25H32N2/c1-18-24-14-21-10-11-22(26-16-19-6-4-3-5-7-19)15-23(21)25(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24,26H,8-9,12-14,16-17H2,1-2H3/t18-,24?,25-/m0/s1
InChIKeyBZXKIAFEGKPVMG-VNYPPZAHSA-N
MW360.55 g/mol
LogP5.23
Rot. Bonds5

About (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine

(1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine (PubChem CID 10473705) has the molecular formula C25H32N2 and a molecular weight of 360.55 g/mol. Its IUPAC name is (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
PubChem CID10473705
Molecular FormulaC25H32N2
Molecular Weight360.55 g/mol
Exact Mass360.26
IUPAC Name(1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
SMILESC[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C25H32N2/c1-18-24-14-21-10-11-22(26-16-19-6-4-3-5-7-19)15-23(21)25(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24,26H,8-9,12-14,16-17H2,1-2H3/t18-,24?,25-/m0/s1
InChIKeyBZXKIAFEGKPVMG-VNYPPZAHSA-N
XLogP5.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
The IUPAC name of (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine (CID 10473705) is (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine is C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
The InChIKey is BZXKIAFEGKPVMG-VNYPPZAHSA-N. The full InChI is InChI=1S/C25H32N2/c1-18-24-14-21-10-11-22(26-16-19-6-4-3-5-7-19)15-23(21)25(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24,26H,8-9,12-14,16-17H2,1-2H3/t18-,24?,25-/m0/s1.
What are the key properties of (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
(1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine has a molecular weight of 360.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-N-benzyl-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 10473705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).