(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one

C20H31N3O2 — CID 129341190

IUPAC(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one
SMILESC[C@@H](OCC1CC1)C(=O)N1CCC[C@H](N(C)Cc2ccccn2)CC1
InChIInChI=1S/C20H31N3O2/c1-16(25-15-17-8-9-17)20(24)23-12-5-7-19(10-13-23)22(2)14-18-6-3-4-11-21-18/h3-4,6,11,16-17,19H,5,7-10,12-15H2,1-2H3/t16-,19+/m1/s1
InChIKeyRDDSFNRXLYUGRK-APWZRJJASA-N
MW345.49 g/mol
LogP2.71
Rot. Bonds7

About (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one

(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one (PubChem CID 129341190) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one
PubChem CID129341190
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one
SMILESC[C@@H](OCC1CC1)C(=O)N1CCC[C@H](N(C)Cc2ccccn2)CC1
InChIInChI=1S/C20H31N3O2/c1-16(25-15-17-8-9-17)20(24)23-12-5-7-19(10-13-23)22(2)14-18-6-3-4-11-21-18/h3-4,6,11,16-17,19H,5,7-10,12-15H2,1-2H3/t16-,19+/m1/s1
InChIKeyRDDSFNRXLYUGRK-APWZRJJASA-N
XLogP2.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one (CID 129341190) is (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one is C[C@@H](OCC1CC1)C(=O)N1CCC[C@H](N(C)Cc2ccccn2)CC1.
What is the InChIKey of (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one?
The InChIKey is RDDSFNRXLYUGRK-APWZRJJASA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(25-15-17-8-9-17)20(24)23-12-5-7-19(10-13-23)22(2)14-18-6-3-4-11-21-18/h3-4,6,11,16-17,19H,5,7-10,12-15H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one?
(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one has a molecular weight of 345.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one is sourced from PubChem (CID 129341190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).