(6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene

C23H34N4 — CID 122181055

IUPAC(6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene
SMILESCC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccccc2)N1
InChIInChI=1S/C23H34N4/c1-16(2)10-19-14-26-20(11-18-8-6-5-7-9-18)15-27-21(17(3)4)13-24-22(27)12-23(26)25-19/h5-9,12,16-17,19-21,25H,10-11,13-15H2,1-4H3/t19-,20-,21+/m0/s1
InChIKeySUBVKHWASCAJSE-PCCBWWKXSA-N
MW366.55 g/mol
LogP3.51
Rot. Bonds5

About (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene

(6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene (PubChem CID 122181055) has the molecular formula C23H34N4 and a molecular weight of 366.55 g/mol. Its IUPAC name is (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene.

Molecular Properties

Compound Name(6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene
PubChem CID122181055
Molecular FormulaC23H34N4
Molecular Weight366.55 g/mol
Exact Mass366.28
IUPAC Name(6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene
SMILESCC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccccc2)N1
InChIInChI=1S/C23H34N4/c1-16(2)10-19-14-26-20(11-18-8-6-5-7-9-18)15-27-21(17(3)4)13-24-22(27)12-23(26)25-19/h5-9,12,16-17,19-21,25H,10-11,13-15H2,1-4H3/t19-,20-,21+/m0/s1
InChIKeySUBVKHWASCAJSE-PCCBWWKXSA-N
XLogP3.51
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene?
The IUPAC name of (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene (CID 122181055) is (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene.
What is the SMILES notation for (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene?
The canonical SMILES for (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene is CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccccc2)N1.
What is the InChIKey of (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene?
The InChIKey is SUBVKHWASCAJSE-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H34N4/c1-16(2)10-19-14-26-20(11-18-8-6-5-7-9-18)15-27-21(17(3)4)13-24-22(27)12-23(26)25-19/h5-9,12,16-17,19-21,25H,10-11,13-15H2,1-4H3/t19-,20-,21+/m0/s1.
What are the key properties of (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene?
(6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene has a molecular weight of 366.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S)-9-benzyl-12-(2-methylpropyl)-6-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3-diene is sourced from PubChem (CID 122181055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).