(2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one

C29H40N4O2 — CID 15840281

IUPAC(2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one
SMILESO=C1C[C@@H](c2ccccc2)N2CCCN(CCCCN(C(=O)CCc3ccccc3)CCCN1)C2
InChIInChI=1S/C29H40N4O2/c34-28-23-27(26-13-5-2-6-14-26)33-22-10-19-31(24-33)18-7-8-20-32(21-9-17-30-28)29(35)16-15-25-11-3-1-4-12-25/h1-6,11-14,27H,7-10,15-24H2,(H,30,34)/t27-/m0/s1
InChIKeyNFQFKUMWJLBFNQ-MHZLTWQESA-N
MW476.67 g/mol
LogP3.84
Rot. Bonds4

About (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one

(2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one (PubChem CID 15840281) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one.

Molecular Properties

Compound Name(2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one
PubChem CID15840281
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one
SMILESO=C1C[C@@H](c2ccccc2)N2CCCN(CCCCN(C(=O)CCc3ccccc3)CCCN1)C2
InChIInChI=1S/C29H40N4O2/c34-28-23-27(26-13-5-2-6-14-26)33-22-10-19-31(24-33)18-7-8-20-32(21-9-17-30-28)29(35)16-15-25-11-3-1-4-12-25/h1-6,11-14,27H,7-10,15-24H2,(H,30,34)/t27-/m0/s1
InChIKeyNFQFKUMWJLBFNQ-MHZLTWQESA-N
XLogP3.84
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one with MolForge

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Related Compounds

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5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
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1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
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CID 110808352
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one?
The IUPAC name of (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one (CID 15840281) is (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one.
What is the SMILES notation for (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one?
The canonical SMILES for (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one is O=C1C[C@@H](c2ccccc2)N2CCCN(CCCCN(C(=O)CCc3ccccc3)CCCN1)C2.
What is the InChIKey of (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one?
The InChIKey is NFQFKUMWJLBFNQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H40N4O2/c34-28-23-27(26-13-5-2-6-14-26)33-22-10-19-31(24-33)18-7-8-20-32(21-9-17-30-28)29(35)16-15-25-11-3-1-4-12-25/h1-6,11-14,27H,7-10,15-24H2,(H,30,34)/t27-/m0/s1.
What are the key properties of (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one?
(2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one has a molecular weight of 476.67 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one is sourced from PubChem (CID 15840281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).