[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone

C20H33N3O2S — CID 70784812

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C20H33N3O2S/c1-3-5-19-10-16(15-26-19)20(25)23-12-17(18(13-23)14-24)11-22-7-4-6-21(2)8-9-22/h10,15,17-18,24H,3-9,11-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyUCVKRFMRGZDXQD-QZTJIDSGSA-N
MW379.57 g/mol
LogP2.02
Rot. Bonds6

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone (PubChem CID 70784812) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone
PubChem CID70784812
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C20H33N3O2S/c1-3-5-19-10-16(15-26-19)20(25)23-12-17(18(13-23)14-24)11-22-7-4-6-21(2)8-9-22/h10,15,17-18,24H,3-9,11-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyUCVKRFMRGZDXQD-QZTJIDSGSA-N
XLogP2.02
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone (CID 70784812) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone is CCCc1cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone?
The InChIKey is UCVKRFMRGZDXQD-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-3-5-19-10-16(15-26-19)20(25)23-12-17(18(13-23)14-24)11-22-7-4-6-21(2)8-9-22/h10,15,17-18,24H,3-9,11-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone has a molecular weight of 379.57 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone is sourced from PubChem (CID 70784812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).