1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one

C30H38ClN5O2 — CID 110066483

IUPAC1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCCc2cn[nH]c2)Cc2ccc(Cl)cc21
InChIInChI=1S/C30H38ClN5O2/c1-2-8-30(38)36-16-7-15-34(22-24-9-4-3-5-10-24)17-18-35(23-26-13-14-27(31)19-28(26)36)29(37)12-6-11-25-20-32-33-21-25/h3-5,9-10,13-14,19-21H,2,6-8,11-12,15-18,22-23H2,1H3,(H,32,33)
InChIKeyYUZAUGPDKWKNNR-UHFFFAOYSA-N
MW536.12 g/mol
LogP5.45
Rot. Bonds8

About 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one

1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 110066483) has the molecular formula C30H38ClN5O2 and a molecular weight of 536.12 g/mol. Its IUPAC name is 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID110066483
Molecular FormulaC30H38ClN5O2
Molecular Weight536.12 g/mol
Exact Mass535.27
IUPAC Name1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCCc2cn[nH]c2)Cc2ccc(Cl)cc21
InChIInChI=1S/C30H38ClN5O2/c1-2-8-30(38)36-16-7-15-34(22-24-9-4-3-5-10-24)17-18-35(23-26-13-14-27(31)19-28(26)36)29(37)12-6-11-25-20-32-33-21-25/h3-5,9-10,13-14,19-21H,2,6-8,11-12,15-18,22-23H2,1H3,(H,32,33)
InChIKeyYUZAUGPDKWKNNR-UHFFFAOYSA-N
XLogP5.45
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one (CID 110066483) is 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one is CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCCc2cn[nH]c2)Cc2ccc(Cl)cc21.
What is the InChIKey of 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is YUZAUGPDKWKNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O2/c1-2-8-30(38)36-16-7-15-34(22-24-9-4-3-5-10-24)17-18-35(23-26-13-14-27(31)19-28(26)36)29(37)12-6-11-25-20-32-33-21-25/h3-5,9-10,13-14,19-21H,2,6-8,11-12,15-18,22-23H2,1H3,(H,32,33).
What are the key properties of 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 536.12 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 110066483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).