[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C27H31NO3S2 — CID 23648977

IUPAC[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C27H31NO3S2/c1-28(15-5-10-19-8-3-2-4-9-19)22-18-20-13-14-21(22)25(20)31-26(29)27(30,23-11-6-16-32-23)24-12-7-17-33-24/h2-4,6-9,11-12,16-17,20-22,25,30H,5,10,13-15,18H2,1H3
InChIKeyBBSFMNWDTWVJDE-UHFFFAOYSA-N
MW481.68 g/mol
LogP5.32
Rot. Bonds9

About [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 23648977) has the molecular formula C27H31NO3S2 and a molecular weight of 481.68 g/mol. Its IUPAC name is [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID23648977
Molecular FormulaC27H31NO3S2
Molecular Weight481.68 g/mol
Exact Mass481.17
IUPAC Name[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C27H31NO3S2/c1-28(15-5-10-19-8-3-2-4-9-19)22-18-20-13-14-21(22)25(20)31-26(29)27(30,23-11-6-16-32-23)24-12-7-17-33-24/h2-4,6-9,11-12,16-17,20-22,25,30H,5,10,13-15,18H2,1H3
InChIKeyBBSFMNWDTWVJDE-UHFFFAOYSA-N
XLogP5.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 23648977) is [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is BBSFMNWDTWVJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S2/c1-28(15-5-10-19-8-3-2-4-9-19)22-18-20-13-14-21(22)25(20)31-26(29)27(30,23-11-6-16-32-23)24-12-7-17-33-24/h2-4,6-9,11-12,16-17,20-22,25,30H,5,10,13-15,18H2,1H3.
What are the key properties of [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 481.68 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 23648977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).