(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

C17H34N4O2 — CID 56743814

IUPAC(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(CC(C)(C)N3CCOCC3)C[C@@H]2O)CC1
InChIInChI=1S/C17H34N4O2/c1-17(2,21-8-10-23-11-9-21)14-19-12-15(16(22)13-19)20-6-4-18(3)5-7-20/h15-16,22H,4-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyVYCJJYOFDJDREG-HOTGVXAUSA-N
MW326.49 g/mol
LogP-0.61
Rot. Bonds4

About (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 56743814) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID56743814
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Name(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(CC(C)(C)N3CCOCC3)C[C@@H]2O)CC1
InChIInChI=1S/C17H34N4O2/c1-17(2,21-8-10-23-11-9-21)14-19-12-15(16(22)13-19)20-6-4-18(3)5-7-20/h15-16,22H,4-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyVYCJJYOFDJDREG-HOTGVXAUSA-N
XLogP-0.61
TPSA42.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (CID 56743814) is (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is CN1CCN([C@H]2CN(CC(C)(C)N3CCOCC3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is VYCJJYOFDJDREG-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-17(2,21-8-10-23-11-9-21)14-19-12-15(16(22)13-19)20-6-4-18(3)5-7-20/h15-16,22H,4-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 326.49 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 56743814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).