N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide

C17H28N4O2 — CID 91922899

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1CN(Cc2cccnc2)C[C@H]1CN(C)C
InChIInChI=1S/C17H28N4O2/c1-20(2)11-15-12-21(10-14-5-4-7-18-9-14)13-16(15)19-17(22)6-8-23-3/h4-5,7,9,15-16H,6,8,10-13H2,1-3H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyZIUSGTMOSQGPAY-HZPDHXFCSA-N
MW320.44 g/mol
LogP0.60
Rot. Bonds8

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide (PubChem CID 91922899) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide
PubChem CID91922899
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1CN(Cc2cccnc2)C[C@H]1CN(C)C
InChIInChI=1S/C17H28N4O2/c1-20(2)11-15-12-21(10-14-5-4-7-18-9-14)13-16(15)19-17(22)6-8-23-3/h4-5,7,9,15-16H,6,8,10-13H2,1-3H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyZIUSGTMOSQGPAY-HZPDHXFCSA-N
XLogP0.60
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide
CID 91922904
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91922912
N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide
CID 171142016
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 91910962
1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 91922840
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide
CID 91922913
2-methylsulfanyl-N-[(3S,4R)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 133130373
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91922987
1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea
CID 91922986
N-[1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-cyclopentylacetamide
CID 171142033
N,N-dimethyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 56895117
3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110839174

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide (CID 91922899) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide is COCCC(=O)N[C@@H]1CN(Cc2cccnc2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide?
The InChIKey is ZIUSGTMOSQGPAY-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-20(2)11-15-12-21(10-14-5-4-7-18-9-14)13-16(15)19-17(22)6-8-23-3/h4-5,7,9,15-16H,6,8,10-13H2,1-3H3,(H,19,22)/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide has a molecular weight of 320.44 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide is sourced from PubChem (CID 91922899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).