(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine

C19H28N2O — CID 10990244

IUPAC(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
SMILESC[C@H]1[C@H]2Cc3ccc(N)cc3[C@]1(C)CCN2C[C@@H]1CCCO1
InChIInChI=1S/C19H28N2O/c1-13-18-10-14-5-6-15(20)11-17(14)19(13,2)7-8-21(18)12-16-4-3-9-22-16/h5-6,11,13,16,18H,3-4,7-10,12,20H2,1-2H3/t13-,16-,18+,19+/m0/s1
InChIKeyLVZWQSSWZVLAGU-PTKHLAPESA-N
MW300.45 g/mol
LogP2.97
Rot. Bonds2

About (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine

(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine (PubChem CID 10990244) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
PubChem CID10990244
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
SMILESC[C@H]1[C@H]2Cc3ccc(N)cc3[C@]1(C)CCN2C[C@@H]1CCCO1
InChIInChI=1S/C19H28N2O/c1-13-18-10-14-5-6-15(20)11-17(14)19(13,2)7-8-21(18)12-16-4-3-9-22-16/h5-6,11,13,16,18H,3-4,7-10,12,20H2,1-2H3/t13-,16-,18+,19+/m0/s1
InChIKeyLVZWQSSWZVLAGU-PTKHLAPESA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine with MolForge

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Related Compounds

(1S,9S,13S)-1,13-dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 44570069
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 157412922
(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 158374194
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4,5-diamine
CID 59334291
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
(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
(5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one
CID 14863762
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
(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
(1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine
CID 11186913

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine (CID 10990244) is (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine is C[C@H]1[C@H]2Cc3ccc(N)cc3[C@]1(C)CCN2C[C@@H]1CCCO1.
What is the InChIKey of (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
The InChIKey is LVZWQSSWZVLAGU-PTKHLAPESA-N. The full InChI is InChI=1S/C19H28N2O/c1-13-18-10-14-5-6-15(20)11-17(14)19(13,2)7-8-21(18)12-16-4-3-9-22-16/h5-6,11,13,16,18H,3-4,7-10,12,20H2,1-2H3/t13-,16-,18+,19+/m0/s1.
What are the key properties of (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine?
(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine has a molecular weight of 300.45 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 10990244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).