(5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C26H28N2 — CID 1208271

IUPAC(5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESC1=C(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@H]4CCC2)CCC1
InChIInChI=1S/C26H28N2/c1-2-7-19(8-3-1)18-27-15-16-28-24-14-13-21(20-9-4-5-10-20)17-23(24)22-11-6-12-25(27)26(22)28/h1-3,7-9,13-14,17,25H,4-6,10-12,15-16,18H2/t25-/m0/s1
InChIKeyVWWJKZASFNVJTI-VWLOTQADSA-N
MW368.52 g/mol
LogP6.10
Rot. Bonds3

About (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

(5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 1208271) has the molecular formula C26H28N2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name(5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID1208271
Molecular FormulaC26H28N2
Molecular Weight368.52 g/mol
Exact Mass368.23
IUPAC Name(5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESC1=C(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@H]4CCC2)CCC1
InChIInChI=1S/C26H28N2/c1-2-7-19(8-3-1)18-27-15-16-28-24-14-13-21(20-9-4-5-10-20)17-23(24)22-11-6-12-25(27)26(22)28/h1-3,7-9,13-14,17,25H,4-6,10-12,15-16,18H2/t25-/m0/s1
InChIKeyVWWJKZASFNVJTI-VWLOTQADSA-N
XLogP6.10
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 1208271) is (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is C1=C(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@H]4CCC2)CCC1.
What is the InChIKey of (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is VWWJKZASFNVJTI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N2/c1-2-7-19(8-3-1)18-27-15-16-28-24-14-13-21(20-9-4-5-10-20)17-23(24)22-11-6-12-25(27)26(22)28/h1-3,7-9,13-14,17,25H,4-6,10-12,15-16,18H2/t25-/m0/s1.
What are the key properties of (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
(5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 368.52 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 1208271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).