(1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine

C18H26N2 — CID 137359800

IUPAC(1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine
SMILESCc1cc2c(cc1N)C[C@@H]1[C@H]3CCCC[C@]23CCN1C
InChIInChI=1S/C18H26N2/c1-12-9-15-13(10-16(12)19)11-17-14-5-3-4-6-18(14,15)7-8-20(17)2/h9-10,14,17H,3-8,11,19H2,1-2H3/t14-,17-,18-/m1/s1
InChIKeyPDTLKWPYGYEZAP-ZTFGCOKTSA-N
MW270.42 g/mol
LogP3.27
Rot. Bonds

About (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine

(1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine (PubChem CID 137359800) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine.

Molecular Properties

Compound Name(1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine
PubChem CID137359800
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name(1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine
SMILESCc1cc2c(cc1N)C[C@@H]1[C@H]3CCCC[C@]23CCN1C
InChIInChI=1S/C18H26N2/c1-12-9-15-13(10-16(12)19)11-17-14-5-3-4-6-18(14,15)7-8-20(17)2/h9-10,14,17H,3-8,11,19H2,1-2H3/t14-,17-,18-/m1/s1
InChIKeyPDTLKWPYGYEZAP-ZTFGCOKTSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R,10S)-4,17-dimethyl-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 137359929
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine
CID 134490418
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
N-[(9R,10R)-5-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]-2-chloroacetamide
CID 134490399
(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 68667066
(1S,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 5492722
(1R,9R,10S)-4-(deuteriomethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 87317360
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline
CID 145186946
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine?
The IUPAC name of (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine (CID 137359800) is (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine.
What is the SMILES notation for (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine?
The canonical SMILES for (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine is Cc1cc2c(cc1N)C[C@@H]1[C@H]3CCCC[C@]23CCN1C.
What is the InChIKey of (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine?
The InChIKey is PDTLKWPYGYEZAP-ZTFGCOKTSA-N. The full InChI is InChI=1S/C18H26N2/c1-12-9-15-13(10-16(12)19)11-17-14-5-3-4-6-18(14,15)7-8-20(17)2/h9-10,14,17H,3-8,11,19H2,1-2H3/t14-,17-,18-/m1/s1.
What are the key properties of (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine?
(1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine has a molecular weight of 270.42 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine is sourced from PubChem (CID 137359800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).