N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C23H35N5O — CID 91910931

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C
InChIInChI=1S/C23H35N5O/c1-17-21(18(2)27(5)25-17)11-12-23(29)24-22-16-28(15-20(22)14-26(3)4)13-19-9-7-6-8-10-19/h6-10,20,22H,11-16H2,1-5H3,(H,24,29)/t20-,22-/m1/s1
InChIKeyWLXGVSGWALCYKZ-IFMALSPDSA-N
MW397.57 g/mol
LogP2.15
Rot. Bonds8

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 91910931) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID91910931
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C
InChIInChI=1S/C23H35N5O/c1-17-21(18(2)27(5)25-17)11-12-23(29)24-22-16-28(15-20(22)14-26(3)4)13-19-9-7-6-8-10-19/h6-10,20,22H,11-16H2,1-5H3,(H,24,29)/t20-,22-/m1/s1
InChIKeyWLXGVSGWALCYKZ-IFMALSPDSA-N
XLogP2.15
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 91910931) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is WLXGVSGWALCYKZ-IFMALSPDSA-N. The full InChI is InChI=1S/C23H35N5O/c1-17-21(18(2)27(5)25-17)11-12-23(29)24-22-16-28(15-20(22)14-26(3)4)13-19-9-7-6-8-10-19/h6-10,20,22H,11-16H2,1-5H3,(H,24,29)/t20-,22-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 397.57 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 91910931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).