(6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine

C18H18N2 — CID 10084076

IUPAC(6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine
SMILESCN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIInChI=1S/C18H18N2/c1-20-8-7-10-5-6-13-17-15-11(9-14(20)16(10)17)3-2-4-12(15)18(13)19/h2-6,14,18H,7-9,19H2,1H3/t14-,18+/m1/s1
InChIKeyDAKGDRVNCPHAPY-KDOFPFPSSA-N
MW262.36 g/mol
LogP2.80
Rot. Bonds

About (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine

(6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine (PubChem CID 10084076) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine.

Molecular Properties

Compound Name(6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine
PubChem CID10084076
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name(6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine
SMILESCN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIInChI=1S/C18H18N2/c1-20-8-7-10-5-6-13-17-15-11(9-14(20)16(10)17)3-2-4-12(15)18(13)19/h2-6,14,18H,7-9,19H2,1H3/t14-,18+/m1/s1
InChIKeyDAKGDRVNCPHAPY-KDOFPFPSSA-N
XLogP2.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine with MolForge

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N-[(6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine?
The IUPAC name of (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine (CID 10084076) is (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine.
What is the SMILES notation for (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine?
The canonical SMILES for (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine is CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N.
What is the InChIKey of (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine?
The InChIKey is DAKGDRVNCPHAPY-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H18N2/c1-20-8-7-10-5-6-13-17-15-11(9-14(20)16(10)17)3-2-4-12(15)18(13)19/h2-6,14,18H,7-9,19H2,1H3/t14-,18+/m1/s1.
What are the key properties of (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine?
(6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine has a molecular weight of 262.36 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,14R)-13-methyl-13-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15)-hexaen-6-amine is sourced from PubChem (CID 10084076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).