(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C22H38N4O2 — CID 72923600

IUPAC(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCCn1c(C)cc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c1C
InChIInChI=1S/C22H38N4O2/c1-5-26-17(2)15-20(18(26)3)22(28)25-9-8-21(19(16-25)7-6-14-27)24-12-10-23(4)11-13-24/h15,19,21,27H,5-14,16H2,1-4H3/t19-,21+/m1/s1
InChIKeyBJBDTEGGTZITLO-CTNGQTDRSA-N
MW390.57 g/mol
LogP1.98
Rot. Bonds6

About (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 72923600) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID72923600
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCCn1c(C)cc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c1C
InChIInChI=1S/C22H38N4O2/c1-5-26-17(2)15-20(18(26)3)22(28)25-9-8-21(19(16-25)7-6-14-27)24-12-10-23(4)11-13-24/h15,19,21,27H,5-14,16H2,1-4H3/t19-,21+/m1/s1
InChIKeyBJBDTEGGTZITLO-CTNGQTDRSA-N
XLogP1.98
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 132340039
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CID 132436874
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CID 177305225

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 72923600) is (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CCn1c(C)cc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c1C.
What is the InChIKey of (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is BJBDTEGGTZITLO-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-5-26-17(2)15-20(18(26)3)22(28)25-9-8-21(19(16-25)7-6-14-27)24-12-10-23(4)11-13-24/h15,19,21,27H,5-14,16H2,1-4H3/t19-,21+/m1/s1.
What are the key properties of (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 390.57 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,5-dimethylpyrrol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 72923600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).