(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene

C18H23N3 — CID 58375196

IUPAC(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene
SMILESCc1cnc2cc3c(cc2n1)[C@]1(C)CCN[C@H](C3)C1(C)C
InChIInChI=1S/C18H23N3/c1-11-10-20-14-7-12-8-16-17(2,3)18(4,5-6-19-16)13(12)9-15(14)21-11/h7,9-10,16,19H,5-6,8H2,1-4H3/t16-,18+/m1/s1
InChIKeyWHNWQMQSFFKEOX-AEFFLSMTSA-N
MW281.40 g/mol
LogP3.14
Rot. Bonds

About (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene

(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene (PubChem CID 58375196) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene
PubChem CID58375196
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene
SMILESCc1cnc2cc3c(cc2n1)[C@]1(C)CCN[C@H](C3)C1(C)C
InChIInChI=1S/C18H23N3/c1-11-10-20-14-7-12-8-16-17(2,3)18(4,5-6-19-16)13(12)9-15(14)21-11/h7,9-10,16,19H,5-6,8H2,1-4H3/t16-,18+/m1/s1
InChIKeyWHNWQMQSFFKEOX-AEFFLSMTSA-N
XLogP3.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene?
The IUPAC name of (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene (CID 58375196) is (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene?
The canonical SMILES for (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene is Cc1cnc2cc3c(cc2n1)[C@]1(C)CCN[C@H](C3)C1(C)C.
What is the InChIKey of (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene?
The InChIKey is WHNWQMQSFFKEOX-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H23N3/c1-11-10-20-14-7-12-8-16-17(2,3)18(4,5-6-19-16)13(12)9-15(14)21-11/h7,9-10,16,19H,5-6,8H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene?
(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene has a molecular weight of 281.40 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 58375196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).