(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane

C37H41NO4 — CID 71658430

IUPAC(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C37H41NO4/c1-2-23-38-24-34(39-26-30-15-7-3-8-16-30)36(41-28-32-19-11-5-12-20-32)37(42-29-33-21-13-6-14-22-33)35(25-38)40-27-31-17-9-4-10-18-31/h2-22,34-37H,1,23-29H2/t34-,35-,36-,37-/m1/s1
InChIKeyCHGLMFQRKQARQM-LPYGTTGFSA-N
MW563.74 g/mol
LogP6.83
Rot. Bonds14

About (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane

(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane (PubChem CID 71658430) has the molecular formula C37H41NO4 and a molecular weight of 563.74 g/mol. Its IUPAC name is (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane.

Molecular Properties

Compound Name(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
PubChem CID71658430
Molecular FormulaC37H41NO4
Molecular Weight563.74 g/mol
Exact Mass563.30
IUPAC Name(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C37H41NO4/c1-2-23-38-24-34(39-26-30-15-7-3-8-16-30)36(41-28-32-19-11-5-12-20-32)37(42-29-33-21-13-6-14-22-33)35(25-38)40-27-31-17-9-4-10-18-31/h2-22,34-37H,1,23-29H2/t34-,35-,36-,37-/m1/s1
InChIKeyCHGLMFQRKQARQM-LPYGTTGFSA-N
XLogP6.83
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol
CID 11558157
4-phenylmethoxy-1-prop-2-enylpiperidine
CID 57075697
(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine
CID 45380156
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
2-ethyl-3,4-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidine
CID 58732890
(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11124483
1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731595
1-[(2R,3S,4R)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731593
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane?
The IUPAC name of (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane (CID 71658430) is (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane.
What is the SMILES notation for (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane?
The canonical SMILES for (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane is C=CCN1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane?
The InChIKey is CHGLMFQRKQARQM-LPYGTTGFSA-N. The full InChI is InChI=1S/C37H41NO4/c1-2-23-38-24-34(39-26-30-15-7-3-8-16-30)36(41-28-32-19-11-5-12-20-32)37(42-29-33-21-13-6-14-22-33)35(25-38)40-27-31-17-9-4-10-18-31/h2-22,34-37H,1,23-29H2/t34-,35-,36-,37-/m1/s1.
What are the key properties of (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane?
(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane has a molecular weight of 563.74 g/mol, XLogP of 6.83, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane is sourced from PubChem (CID 71658430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).