(2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C23H27N5 — CID 92581864

IUPAC(2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESC[C@@H](CCN1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1)c1ccccc1
InChIInChI=1S/C23H27N5/c1-17(18-5-3-2-4-6-18)11-14-27-15-20-7-8-22-25-26-23(28(22)21(20)16-27)19-9-12-24-13-10-19/h2-6,9-10,12-13,17,20-21H,7-8,11,14-16H2,1H3/t17-,20+,21-/m0/s1
InChIKeyZTMUFQCCNWOSIC-WMQCIHAUSA-N
MW373.50 g/mol
LogP3.95
Rot. Bonds5

About (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 92581864) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID92581864
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name(2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESC[C@@H](CCN1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1)c1ccccc1
InChIInChI=1S/C23H27N5/c1-17(18-5-3-2-4-6-18)11-14-27-15-20-7-8-22-25-26-23(28(22)21(20)16-27)19-9-12-24-13-10-19/h2-6,9-10,12-13,17,20-21H,7-8,11,14-16H2,1H3/t17-,20+,21-/m0/s1
InChIKeyZTMUFQCCNWOSIC-WMQCIHAUSA-N
XLogP3.95
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 92581864) is (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is C[C@@H](CCN1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1)c1ccccc1.
What is the InChIKey of (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is ZTMUFQCCNWOSIC-WMQCIHAUSA-N. The full InChI is InChI=1S/C23H27N5/c1-17(18-5-3-2-4-6-18)11-14-27-15-20-7-8-22-25-26-23(28(22)21(20)16-27)19-9-12-24-13-10-19/h2-6,9-10,12-13,17,20-21H,7-8,11,14-16H2,1H3/t17-,20+,21-/m0/s1.
What are the key properties of (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 373.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 92581864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).