N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C20H30ClN3O3 — CID 122497792

IUPACN-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(N3CCCC3C)c2Cl)C1
InChIInChI=1S/C20H30ClN3O3/c1-13(23-15(3)25)11-26-17-9-16(10-17)12-27-20-19(21)18(6-7-22-20)24-8-4-5-14(24)2/h6-7,13-14,16-17H,4-5,8-12H2,1-3H3,(H,23,25)/t13-,14?,16?,17?/m0/s1
InChIKeyKCVBIAWACBWIQH-BGBDLWASSA-N
MW395.93 g/mol
LogP3.42
Rot. Bonds8

About N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497792) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497792
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC NameN-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(N3CCCC3C)c2Cl)C1
InChIInChI=1S/C20H30ClN3O3/c1-13(23-15(3)25)11-26-17-9-16(10-17)12-27-20-19(21)18(6-7-22-20)24-8-4-5-14(24)2/h6-7,13-14,16-17H,4-5,8-12H2,1-3H3,(H,23,25)/t13-,14?,16?,17?/m0/s1
InChIKeyKCVBIAWACBWIQH-BGBDLWASSA-N
XLogP3.42
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497792) is N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2nccc(N3CCCC3C)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is KCVBIAWACBWIQH-BGBDLWASSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-13(23-15(3)25)11-26-17-9-16(10-17)12-27-20-19(21)18(6-7-22-20)24-8-4-5-14(24)2/h6-7,13-14,16-17H,4-5,8-12H2,1-3H3,(H,23,25)/t13-,14?,16?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 395.93 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[3-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).