(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C16H23N3 — CID 21302498

IUPAC(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCC(C)N1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12
InChIInChI=1S/C16H23N3/c1-11(2)18-8-9-19-14-6-7-17-10-13(14)12-4-3-5-15(18)16(12)19/h3-5,11,13-14,17H,6-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyNNDWCWODSHSNPT-KBPBESRZSA-N
MW257.38 g/mol
LogP2.18
Rot. Bonds1

About (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 21302498) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID21302498
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCC(C)N1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12
InChIInChI=1S/C16H23N3/c1-11(2)18-8-9-19-14-6-7-17-10-13(14)12-4-3-5-15(18)16(12)19/h3-5,11,13-14,17H,6-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyNNDWCWODSHSNPT-KBPBESRZSA-N
XLogP2.18
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 21302498) is (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is CC(C)N1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12.
What is the InChIKey of (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is NNDWCWODSHSNPT-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23N3/c1-11(2)18-8-9-19-14-6-7-17-10-13(14)12-4-3-5-15(18)16(12)19/h3-5,11,13-14,17H,6-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 257.38 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 21302498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).