N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide

C25H36N2O2S — CID 98636231

IUPACN-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCOc1cccc([C@@H]2CN(Cc3ccsc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1
InChIInChI=1S/C25H36N2O2S/c1-18(2)12-27(25(28)19(3)4)15-22-14-26(13-20-9-10-30-17-20)16-24(22)21-7-6-8-23(11-21)29-5/h6-11,17-19,22,24H,12-16H2,1-5H3/t22-,24+/m1/s1
InChIKeyAWVONRIQQGFJOA-VWNXMTODSA-N
MW428.64 g/mol
LogP5.11
Rot. Bonds9

About N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide

N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 98636231) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID98636231
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC NameN-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCOc1cccc([C@@H]2CN(Cc3ccsc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1
InChIInChI=1S/C25H36N2O2S/c1-18(2)12-27(25(28)19(3)4)15-22-14-26(13-20-9-10-30-17-20)16-24(22)21-7-6-8-23(11-21)29-5/h6-11,17-19,22,24H,12-16H2,1-5H3/t22-,24+/m1/s1
InChIKeyAWVONRIQQGFJOA-VWNXMTODSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide (CID 98636231) is N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide is COc1cccc([C@@H]2CN(Cc3ccsc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1.
What is the InChIKey of N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is AWVONRIQQGFJOA-VWNXMTODSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-18(2)12-27(25(28)19(3)4)15-22-14-26(13-20-9-10-30-17-20)16-24(22)21-7-6-8-23(11-21)29-5/h6-11,17-19,22,24H,12-16H2,1-5H3/t22-,24+/m1/s1.
What are the key properties of N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 428.64 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 98636231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).