(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

C19H26N2O3 — CID 97240194

IUPAC(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCCCC[C@@H]2C[C@H](O)c2ccco2)[nH]1
InChIInChI=1S/C19H26N2O3/c1-13-11-14(2)20-18(13)19(23)21-9-5-3-4-7-15(21)12-16(22)17-8-6-10-24-17/h6,8,10-11,15-16,20,22H,3-5,7,9,12H2,1-2H3/t15-,16+/m1/s1
InChIKeyLKNNXBFGZGMWKC-CVEARBPZSA-N
MW330.43 g/mol
LogP3.73
Rot. Bonds4

About (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (PubChem CID 97240194) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
PubChem CID97240194
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCCCC[C@@H]2C[C@H](O)c2ccco2)[nH]1
InChIInChI=1S/C19H26N2O3/c1-13-11-14(2)20-18(13)19(23)21-9-5-3-4-7-15(21)12-16(22)17-8-6-10-24-17/h6,8,10-11,15-16,20,22H,3-5,7,9,12H2,1-2H3/t15-,16+/m1/s1
InChIKeyLKNNXBFGZGMWKC-CVEARBPZSA-N
XLogP3.73
TPSA69.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240223
[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 75387551
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 97240205
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 125131336
(5-chlorofuran-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240265
(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 75387563
[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 97240212
(5R)-5-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240251
(5R)-5-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240250
(5R)-5-[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240252
(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97326179
1-[2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 97240246

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (CID 97240194) is (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is Cc1cc(C)c(C(=O)N2CCCCC[C@@H]2C[C@H](O)c2ccco2)[nH]1.
What is the InChIKey of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The InChIKey is LKNNXBFGZGMWKC-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13-11-14(2)20-18(13)19(23)21-9-5-3-4-7-15(21)12-16(22)17-8-6-10-24-17/h6,8,10-11,15-16,20,22H,3-5,7,9,12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone has a molecular weight of 330.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is sourced from PubChem (CID 97240194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).