[(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone

C26H25N3OS — CID 70682980

IUPAC[(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)[C@@H]2C[C@H]2CN(Cc2ccccn2)Cc2ccccn2)sc2ccccc12
InChIInChI=1S/C26H25N3OS/c1-18-22-10-2-3-11-24(22)31-26(18)25(30)23-14-19(23)15-29(16-20-8-4-6-12-27-20)17-21-9-5-7-13-28-21/h2-13,19,23H,14-17H2,1H3/t19-,23+/m0/s1
InChIKeyYOQBFLWTYSXESO-WMZHIEFXSA-N
MW427.57 g/mol
LogP5.52
Rot. Bonds8

About [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone

[(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 70682980) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID70682980
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name[(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)[C@@H]2C[C@H]2CN(Cc2ccccn2)Cc2ccccn2)sc2ccccc12
InChIInChI=1S/C26H25N3OS/c1-18-22-10-2-3-11-24(22)31-26(18)25(30)23-14-19(23)15-29(16-20-8-4-6-12-27-20)17-21-9-5-7-13-28-21/h2-13,19,23H,14-17H2,1H3/t19-,23+/m0/s1
InChIKeyYOQBFLWTYSXESO-WMZHIEFXSA-N
XLogP5.52
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone (CID 70682980) is [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)[C@@H]2C[C@H]2CN(Cc2ccccn2)Cc2ccccn2)sc2ccccc12.
What is the InChIKey of [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is YOQBFLWTYSXESO-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-18-22-10-2-3-11-24(22)31-26(18)25(30)23-14-19(23)15-29(16-20-8-4-6-12-27-20)17-21-9-5-7-13-28-21/h2-13,19,23H,14-17H2,1H3/t19-,23+/m0/s1.
What are the key properties of [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone?
[(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 427.57 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 70682980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).