(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene

C19H29N3 — CID 22828626

IUPAC(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCCN1CCN(CC)[C@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C19H29N3/c1-4-20-10-11-21(5-2)19-17-12-15-8-6-7-9-16(15)22(17)13-14(3)18(19)20/h7,9,13,17-19H,4-6,8,10-12H2,1-3H3/t17-,18?,19+/m0/s1
InChIKeyDDKLDPHTBBXVOX-LJJQOFDWSA-N
MW299.46 g/mol
LogP2.98
Rot. Bonds2

About (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene

(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (PubChem CID 22828626) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.

Molecular Properties

Compound Name(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
PubChem CID22828626
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCCN1CCN(CC)[C@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C19H29N3/c1-4-20-10-11-21(5-2)19-17-12-15-8-6-7-9-16(15)22(17)13-14(3)18(19)20/h7,9,13,17-19H,4-6,8,10-12H2,1-3H3/t17-,18?,19+/m0/s1
InChIKeyDDKLDPHTBBXVOX-LJJQOFDWSA-N
XLogP2.98
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The IUPAC name of (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (CID 22828626) is (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.
What is the SMILES notation for (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The canonical SMILES for (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is CCN1CCN(CC)[C@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.
What is the InChIKey of (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The InChIKey is DDKLDPHTBBXVOX-LJJQOFDWSA-N. The full InChI is InChI=1S/C19H29N3/c1-4-20-10-11-21(5-2)19-17-12-15-8-6-7-9-16(15)22(17)13-14(3)18(19)20/h7,9,13,17-19H,4-6,8,10-12H2,1-3H3/t17-,18?,19+/m0/s1.
What are the key properties of (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene has a molecular weight of 299.46 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is sourced from PubChem (CID 22828626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).