(1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

C24H35N3O3 — CID 146048595

IUPAC(1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2ccccc2)[C@H]2CCC[C@H]2C(=O)NCC1
InChIInChI=1S/C24H35N3O3/c1-3-18(4-2)23(29)26-15-9-16-27(24(30)19-10-6-5-7-11-19)21-13-8-12-20(21)22(28)25-14-17-26/h5-7,10-11,18,20-21H,3-4,8-9,12-17H2,1-2H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyHZWVDOCZZAOJHR-RTWAWAEBSA-N
MW413.56 g/mol
LogP3.08
Rot. Bonds4

About (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 146048595) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
PubChem CID146048595
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2ccccc2)[C@H]2CCC[C@H]2C(=O)NCC1
InChIInChI=1S/C24H35N3O3/c1-3-18(4-2)23(29)26-15-9-16-27(24(30)19-10-6-5-7-11-19)21-13-8-12-20(21)22(28)25-14-17-26/h5-7,10-11,18,20-21H,3-4,8-9,12-17H2,1-2H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyHZWVDOCZZAOJHR-RTWAWAEBSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (CID 146048595) is (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is CCC(CC)C(=O)N1CCCN(C(=O)c2ccccc2)[C@H]2CCC[C@H]2C(=O)NCC1.
What is the InChIKey of (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is HZWVDOCZZAOJHR-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-3-18(4-2)23(29)26-15-9-16-27(24(30)19-10-6-5-7-11-19)21-13-8-12-20(21)22(28)25-14-17-26/h5-7,10-11,18,20-21H,3-4,8-9,12-17H2,1-2H3,(H,25,28)/t20-,21+/m1/s1.
What are the key properties of (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 413.56 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 146048595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).