(1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine

C17H18N2 — CID 56616744

IUPAC(1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine
SMILESCN[C@H]1CC=C2C=CC3=Nc4ccccc4C[C@@H]1C23
InChIInChI=1S/C17H18N2/c1-18-15-8-6-11-7-9-16-17(11)13(15)10-12-4-2-3-5-14(12)19-16/h2-7,9,13,15,17-18H,8,10H2,1H3/t13-,15-,17?/m0/s1
InChIKeyVKZHGYUSZGTQFB-JENVPCQVSA-N
MW250.35 g/mol
LogP3.04
Rot. Bonds1

About (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine

(1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine (PubChem CID 56616744) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine.

Molecular Properties

Compound Name(1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine
PubChem CID56616744
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name(1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine
SMILESCN[C@H]1CC=C2C=CC3=Nc4ccccc4C[C@@H]1C23
InChIInChI=1S/C17H18N2/c1-18-15-8-6-11-7-9-16-17(11)13(15)10-12-4-2-3-5-14(12)19-16/h2-7,9,13,15,17-18H,8,10H2,1H3/t13-,15-,17?/m0/s1
InChIKeyVKZHGYUSZGTQFB-JENVPCQVSA-N
XLogP3.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine?
The IUPAC name of (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine (CID 56616744) is (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine.
What is the SMILES notation for (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine?
The canonical SMILES for (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine is CN[C@H]1CC=C2C=CC3=Nc4ccccc4C[C@@H]1C23.
What is the InChIKey of (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine?
The InChIKey is VKZHGYUSZGTQFB-JENVPCQVSA-N. The full InChI is InChI=1S/C17H18N2/c1-18-15-8-6-11-7-9-16-17(11)13(15)10-12-4-2-3-5-14(12)19-16/h2-7,9,13,15,17-18H,8,10H2,1H3/t13-,15-,17?/m0/s1.
What are the key properties of (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine?
(1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine has a molecular weight of 250.35 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-N-methyl-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-amine is sourced from PubChem (CID 56616744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).