N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide

C17H29N5O2 — CID 91923027

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1cn(C)cn1
InChIInChI=1S/C17H29N5O2/c1-20(2)8-13-9-22(14-4-6-24-7-5-14)11-15(13)19-17(23)16-10-21(3)12-18-16/h10,12-15H,4-9,11H2,1-3H3,(H,19,23)/t13-,15-/m1/s1
InChIKeyIVGMRUSQZYOVFZ-UKRRQHHQSA-N
MW335.45 g/mol
LogP0.19
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide (PubChem CID 91923027) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide
PubChem CID91923027
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1cn(C)cn1
InChIInChI=1S/C17H29N5O2/c1-20(2)8-13-9-22(14-4-6-24-7-5-14)11-15(13)19-17(23)16-10-21(3)12-18-16/h10,12-15H,4-9,11H2,1-3H3,(H,19,23)/t13-,15-/m1/s1
InChIKeyIVGMRUSQZYOVFZ-UKRRQHHQSA-N
XLogP0.19
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide (CID 91923027) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide is CN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1cn(C)cn1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide?
The InChIKey is IVGMRUSQZYOVFZ-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-20(2)8-13-9-22(14-4-6-24-7-5-14)11-15(13)19-17(23)16-10-21(3)12-18-16/h10,12-15H,4-9,11H2,1-3H3,(H,19,23)/t13-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 91923027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).