methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate

C34H42N2O3 — CID 19795474

IUPACmethyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(N3CCCC3)cc1C2c1ccccc1C(=O)OC
InChIInChI=1S/C34H42N2O3/c1-5-7-17-35(18-8-6-2)25-15-16-28-32(22-25)39-31-21-24(3)30(36-19-11-12-20-36)23-29(31)33(28)26-13-9-10-14-27(26)34(37)38-4/h9-10,13-16,21-23,33H,5-8,11-12,17-20H2,1-4H3
InChIKeyGCONHEKHPVWEDE-UHFFFAOYSA-N
MW526.72 g/mol
LogP8.07
Rot. Bonds10

About methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate

methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate (PubChem CID 19795474) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate
PubChem CID19795474
Molecular FormulaC34H42N2O3
Molecular Weight526.72 g/mol
Exact Mass526.32
IUPAC Namemethyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(N3CCCC3)cc1C2c1ccccc1C(=O)OC
InChIInChI=1S/C34H42N2O3/c1-5-7-17-35(18-8-6-2)25-15-16-28-32(22-25)39-31-21-24(3)30(36-19-11-12-20-36)23-29(31)33(28)26-13-9-10-14-27(26)34(37)38-4/h9-10,13-16,21-23,33H,5-8,11-12,17-20H2,1-4H3
InChIKeyGCONHEKHPVWEDE-UHFFFAOYSA-N
XLogP8.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate?
The IUPAC name of methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate (CID 19795474) is methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate.
What is the SMILES notation for methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate?
The canonical SMILES for methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate is CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(N3CCCC3)cc1C2c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate?
The InChIKey is GCONHEKHPVWEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O3/c1-5-7-17-35(18-8-6-2)25-15-16-28-32(22-25)39-31-21-24(3)30(36-19-11-12-20-36)23-29(31)33(28)26-13-9-10-14-27(26)34(37)38-4/h9-10,13-16,21-23,33H,5-8,11-12,17-20H2,1-4H3.
What are the key properties of methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate?
methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate has a molecular weight of 526.72 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 19795474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).