(1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

C23H31N5O2 — CID 146067670

IUPAC(1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCC(=O)N1CCCN(Cc2cn[nH]c2-c2ccccc2)CCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C23H31N5O2/c1-17(29)28-13-6-12-27(14-11-24-23(30)20-9-5-10-21(20)28)16-19-15-25-26-22(19)18-7-3-2-4-8-18/h2-4,7-8,15,20-21H,5-6,9-14,16H2,1H3,(H,24,30)(H,25,26)/t20-,21+/m1/s1
InChIKeyQUQGWHLNHBNSGS-RTWAWAEBSA-N
MW409.53 g/mol
LogP2.42
Rot. Bonds3

About (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 146067670) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
PubChem CID146067670
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name(1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCC(=O)N1CCCN(Cc2cn[nH]c2-c2ccccc2)CCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C23H31N5O2/c1-17(29)28-13-6-12-27(14-11-24-23(30)20-9-5-10-21(20)28)16-19-15-25-26-22(19)18-7-3-2-4-8-18/h2-4,7-8,15,20-21H,5-6,9-14,16H2,1H3,(H,24,30)(H,25,26)/t20-,21+/m1/s1
InChIKeyQUQGWHLNHBNSGS-RTWAWAEBSA-N
XLogP2.42
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (CID 146067670) is (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is CC(=O)N1CCCN(Cc2cn[nH]c2-c2ccccc2)CCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is QUQGWHLNHBNSGS-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17(29)28-13-6-12-27(14-11-24-23(30)20-9-5-10-21(20)28)16-19-15-25-26-22(19)18-7-3-2-4-8-18/h2-4,7-8,15,20-21H,5-6,9-14,16H2,1H3,(H,24,30)(H,25,26)/t20-,21+/m1/s1.
What are the key properties of (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 409.53 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 146067670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).