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

C20H31N3 — CID 22828630

IUPAC(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCCN1CCN[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@]21C(C)C
InChIInChI=1S/C20H31N3/c1-5-22-11-10-21-19-18(22)15(4)13-23-17-9-7-6-8-16(17)12-20(19,23)14(2)3/h7,9,13-14,18-19,21H,5-6,8,10-12H2,1-4H3/t18?,19-,20-/m1/s1
InChIKeyYXIDVXNDYKUKHR-FXJNCMGBSA-N
MW313.49 g/mol
LogP3.27
Rot. Bonds2

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

(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (PubChem CID 22828630) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.

Molecular Properties

Compound Name(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
PubChem CID22828630
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCCN1CCN[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@]21C(C)C
InChIInChI=1S/C20H31N3/c1-5-22-11-10-21-19-18(22)15(4)13-23-17-9-7-6-8-16(17)12-20(19,23)14(2)3/h7,9,13-14,18-19,21H,5-6,8,10-12H2,1-4H3/t18?,19-,20-/m1/s1
InChIKeyYXIDVXNDYKUKHR-FXJNCMGBSA-N
XLogP3.27
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The IUPAC name of (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (CID 22828630) is (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.
What is the SMILES notation for (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The canonical SMILES for (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is CCN1CCN[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@]21C(C)C.
What is the InChIKey of (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The InChIKey is YXIDVXNDYKUKHR-FXJNCMGBSA-N. The full InChI is InChI=1S/C20H31N3/c1-5-22-11-10-21-19-18(22)15(4)13-23-17-9-7-6-8-16(17)12-20(19,23)14(2)3/h7,9,13-14,18-19,21H,5-6,8,10-12H2,1-4H3/t18?,19-,20-/m1/s1.
What are the key properties of (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene has a molecular weight of 313.49 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is sourced from PubChem (CID 22828630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).