(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine

C26H34N2 — CID 101000893

IUPAC(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
SMILESC[C@@H]1[C@@H]2Cc3ccc(NCCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C26H34N2/c1-19-25-16-22-10-11-23(27-14-12-20-6-4-3-5-7-20)17-24(22)26(19,2)13-15-28(25)18-21-8-9-21/h3-7,10-11,17,19,21,25,27H,8-9,12-16,18H2,1-2H3/t19-,25+,26+/m1/s1
InChIKeyCBEQNEFYEBRKMD-PBXQCXKZSA-N
MW374.57 g/mol
LogP5.28
Rot. Bonds6

About (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine

(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine (PubChem CID 101000893) has the molecular formula C26H34N2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
PubChem CID101000893
Molecular FormulaC26H34N2
Molecular Weight374.57 g/mol
Exact Mass374.27
IUPAC Name(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
SMILESC[C@@H]1[C@@H]2Cc3ccc(NCCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C26H34N2/c1-19-25-16-22-10-11-23(27-14-12-20-6-4-3-5-7-20)17-24(22)26(19,2)13-15-28(25)18-21-8-9-21/h3-7,10-11,17,19,21,25,27H,8-9,12-16,18H2,1-2H3/t19-,25+,26+/m1/s1
InChIKeyCBEQNEFYEBRKMD-PBXQCXKZSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine with MolForge

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Related Compounds

N-[(1R,9R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]benzamide
CID 101334599
(1R,9R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 25087623
10-(cyclopropylmethyl)-1,4,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 59419615
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 101103736
N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide
CID 10452628
(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 67415236
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4,5-diamine
CID 59334291
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride
CID 45260329
(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 130287805
(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 71579829

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
The IUPAC name of (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine (CID 101000893) is (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine is C[C@@H]1[C@@H]2Cc3ccc(NCCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
The InChIKey is CBEQNEFYEBRKMD-PBXQCXKZSA-N. The full InChI is InChI=1S/C26H34N2/c1-19-25-16-22-10-11-23(27-14-12-20-6-4-3-5-7-20)17-24(22)26(19,2)13-15-28(25)18-21-8-9-21/h3-7,10-11,17,19,21,25,27H,8-9,12-16,18H2,1-2H3/t19-,25+,26+/m1/s1.
What are the key properties of (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine has a molecular weight of 374.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 101000893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).