[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

C19H31N3O3S — CID 70716387

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)s1
InChIInChI=1S/C19H31N3O3S/c1-20-6-3-7-21(9-8-20)10-15-11-22(12-16(15)13-23)19(24)18-5-4-17(26-18)14-25-2/h4-5,15-16,23H,3,6-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyQGHLNZTXDHKUSV-HZPDHXFCSA-N
MW381.54 g/mol
LogP1.21
Rot. Bonds6

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 70716387) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID70716387
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)s1
InChIInChI=1S/C19H31N3O3S/c1-20-6-3-7-21(9-8-20)10-15-11-22(12-16(15)13-23)19(24)18-5-4-17(26-18)14-25-2/h4-5,15-16,23H,3,6-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyQGHLNZTXDHKUSV-HZPDHXFCSA-N
XLogP1.21
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone with MolForge

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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-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (CID 70716387) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-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-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is COCc1ccc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)s1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is QGHLNZTXDHKUSV-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-20-6-3-7-21(9-8-20)10-15-11-22(12-16(15)13-23)19(24)18-5-4-17(26-18)14-25-2/h4-5,15-16,23H,3,6-14H2,1-2H3/t15-,16-/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-(methoxymethyl)thiophen-2-yl]methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone has a molecular weight of 381.54 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 70716387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).