[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

C20H33N3O3 — CID 72857332

IUPAC[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c(C)n1C
InChIInChI=1S/C20H33N3O3/c1-15-13-18(16(2)21(15)3)20(25)23-7-6-19(17(14-23)5-4-10-24)22-8-11-26-12-9-22/h13,17,19,24H,4-12,14H2,1-3H3/t17-,19+/m1/s1
InChIKeyRJXAZTUGKASBIZ-MJGOQNOKSA-N
MW363.50 g/mol
LogP1.58
Rot. Bonds5

About [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (PubChem CID 72857332) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
PubChem CID72857332
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c(C)n1C
InChIInChI=1S/C20H33N3O3/c1-15-13-18(16(2)21(15)3)20(25)23-7-6-19(17(14-23)5-4-10-24)22-8-11-26-12-9-22/h13,17,19,24H,4-12,14H2,1-3H3/t17-,19+/m1/s1
InChIKeyRJXAZTUGKASBIZ-MJGOQNOKSA-N
XLogP1.58
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (CID 72857332) is [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c(C)n1C.
What is the InChIKey of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The InChIKey is RJXAZTUGKASBIZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-15-13-18(16(2)21(15)3)20(25)23-7-6-19(17(14-23)5-4-10-24)22-8-11-26-12-9-22/h13,17,19,24H,4-12,14H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone has a molecular weight of 363.50 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 72857332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).