(7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione

C25H31N3O3 — CID 5458904

IUPAC(7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
SMILESO=C1C[C@H](c2ccccc2)NCCCCN2C[C@H](CN1)[C@H]([C@H](O)c1ccccc1)C2=O
InChIInChI=1S/C25H31N3O3/c29-22-15-21(18-9-3-1-4-10-18)26-13-7-8-14-28-17-20(16-27-22)23(25(28)31)24(30)19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24,26,30H,7-8,13-17H2,(H,27,29)/t20-,21+,23+,24+/m0/s1
InChIKeySHBCCFGHZDXOET-XWVZOOPGSA-N
MW421.54 g/mol
LogP2.43
Rot. Bonds3

About (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione

(7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione (PubChem CID 5458904) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione.

Molecular Properties

Compound Name(7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
PubChem CID5458904
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
SMILESO=C1C[C@H](c2ccccc2)NCCCCN2C[C@H](CN1)[C@H]([C@H](O)c1ccccc1)C2=O
InChIInChI=1S/C25H31N3O3/c29-22-15-21(18-9-3-1-4-10-18)26-13-7-8-14-28-17-20(16-27-22)23(25(28)31)24(30)19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24,26,30H,7-8,13-17H2,(H,27,29)/t20-,21+,23+,24+/m0/s1
InChIKeySHBCCFGHZDXOET-XWVZOOPGSA-N
XLogP2.43
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44443726
Caesalpinine A
CID 435881
(2S)-N-[(1S,2S)-2-Hydroxy-1,2-diphenylethyl]-2-pyrrolidinecarboxamide
CID 11243841
1-Pyrrolidinepropanamide, alpha-(2-(4-chlorophenyl)-2-hydroxyethyl)-N-(phenylmethyl)-
CID 3079180
(2R)-N-((1R,2R)-2-Hydroxy-1,2-diphenylethyl)-2-pyrrolidinecarboxamide
CID 57356873
N-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]-2-phenylacetamide
CID 41098012
N-benzyl-3-hydroxy-2,2-dimethyl-3-phenylpropanamide
CID 44560508
(7S,12S,13S)-13-[(R)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
CID 162962957
8,15-Dihydroxy-7,14-diphenyl-1,6,10-triazabicyclo[11.3.0]hexadecane-9,16-dione
CID 162973405
(7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione
CID 162984275
(3R)-2,2-difluoro-3-hydroxy-3-phenyl-N-[(1S)-1-phenylethyl]butanamide
CID 57381740
(3R)-2,2-difluoro-3-hydroxy-3-phenyl-N-[(1S)-1-phenylethyl]pentanamide
CID 57381744

Frequently Asked Questions

What is the IUPAC name of (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione?
The IUPAC name of (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione (CID 5458904) is (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione.
What is the SMILES notation for (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione?
The canonical SMILES for (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione is O=C1C[C@H](c2ccccc2)NCCCCN2C[C@H](CN1)[C@H]([C@H](O)c1ccccc1)C2=O.
What is the InChIKey of (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione?
The InChIKey is SHBCCFGHZDXOET-XWVZOOPGSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-22-15-21(18-9-3-1-4-10-18)26-13-7-8-14-28-17-20(16-27-22)23(25(28)31)24(30)19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24,26,30H,7-8,13-17H2,(H,27,29)/t20-,21+,23+,24+/m0/s1.
What are the key properties of (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione?
(7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione has a molecular weight of 421.54 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione is sourced from PubChem (CID 5458904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).