N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide

C22H30N4O2 — CID 91922904

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2CN(Cc3cccnc3)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C22H30N4O2/c1-16-19(8-5-9-21(16)28-4)22(27)24-20-15-26(14-18(20)13-25(2)3)12-17-7-6-10-23-11-17/h5-11,18,20H,12-15H2,1-4H3,(H,24,27)/t18-,20-/m1/s1
InChIKeyGHNRWQYJZLGEIZ-UYAOXDASSA-N
MW382.51 g/mol
LogP2.19
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide (PubChem CID 91922904) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide
PubChem CID91922904
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2CN(Cc3cccnc3)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C22H30N4O2/c1-16-19(8-5-9-21(16)28-4)22(27)24-20-15-26(14-18(20)13-25(2)3)12-17-7-6-10-23-11-17/h5-11,18,20H,12-15H2,1-4H3,(H,24,27)/t18-,20-/m1/s1
InChIKeyGHNRWQYJZLGEIZ-UYAOXDASSA-N
XLogP2.19
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide
CID 171142016
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide
CID 91922899
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91922912
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 91910962
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91922987
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide
CID 91922913
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 91922828
3-methoxy-2-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134696817
2-methylsulfanyl-N-[(3S,4R)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 133130373
N,N-dimethyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 56895117
N-[(3R,4S)-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 164638014
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide (CID 91922904) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide is COc1cccc(C(=O)N[C@@H]2CN(Cc3cccnc3)C[C@H]2CN(C)C)c1C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide?
The InChIKey is GHNRWQYJZLGEIZ-UYAOXDASSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-19(8-5-9-21(16)28-4)22(27)24-20-15-26(14-18(20)13-25(2)3)12-17-7-6-10-23-11-17/h5-11,18,20H,12-15H2,1-4H3,(H,24,27)/t18-,20-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide has a molecular weight of 382.51 g/mol, XLogP of 2.19, 7 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-methoxy-2-methylbenzamide is sourced from PubChem (CID 91922904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).