(1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol

C23H29NO2 — CID 132542798

IUPAC(1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1[C@@H](CO)CC=CC[C@H]1O
InChIInChI=1S/C23H29NO2/c1-18(20-12-6-3-7-13-20)24(16-19-10-4-2-5-11-19)23-21(17-25)14-8-9-15-22(23)26/h2-13,18,21-23,25-26H,14-17H2,1H3/t18-,21+,22+,23+/m0/s1
InChIKeyFPZJSRFKQVCXLT-JBJBFBLISA-N
MW351.49 g/mol
LogP3.94
Rot. Bonds6

About (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol

(1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol (PubChem CID 132542798) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol.

Molecular Properties

Compound Name(1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol
PubChem CID132542798
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1[C@@H](CO)CC=CC[C@H]1O
InChIInChI=1S/C23H29NO2/c1-18(20-12-6-3-7-13-20)24(16-19-10-4-2-5-11-19)23-21(17-25)14-8-9-15-22(23)26/h2-13,18,21-23,25-26H,14-17H2,1H3/t18-,21+,22+,23+/m0/s1
InChIKeyFPZJSRFKQVCXLT-JBJBFBLISA-N
XLogP3.94
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol
CID 135033607
[(1S,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclopentyl]methanol
CID 141015716
(3R,4S)-1-benzyl-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidin-3-ol
CID 16724918
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
N-benzyl-N-[(1R)-1-phenylethyl]hydroxylamine
CID 15778138
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
(3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine
CID 16725041
(2S)-2-[benzyl(cyclopropyl)amino]-3-methylbutan-1-ol
CID 118917713
(4R,5S)-4-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenyloxolan-2-one
CID 24745568
methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
CID 10971596
1-benzyl-1-[(1S)-1-phenylethyl]hydrazine
CID 101079144
(2R)-2-[methyl-[(1R)-1-phenylethyl]amino]-2-phenylethanol
CID 14738807

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol?
The IUPAC name of (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol (CID 132542798) is (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol.
What is the SMILES notation for (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol?
The canonical SMILES for (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1[C@@H](CO)CC=CC[C@H]1O.
What is the InChIKey of (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol?
The InChIKey is FPZJSRFKQVCXLT-JBJBFBLISA-N. The full InChI is InChI=1S/C23H29NO2/c1-18(20-12-6-3-7-13-20)24(16-19-10-4-2-5-11-19)23-21(17-25)14-8-9-15-22(23)26/h2-13,18,21-23,25-26H,14-17H2,1H3/t18-,21+,22+,23+/m0/s1.
What are the key properties of (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol?
(1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol has a molecular weight of 351.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-(hydroxymethyl)cyclohept-3-en-1-ol is sourced from PubChem (CID 132542798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).