(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide

C25H24N4O2 — CID 87542960

IUPAC(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide
SMILESC#Cc1ccc2cccc(CNC(=O)N3CCC[C@H]3C(=O)NCc3ccncc3)c2c1
InChIInChI=1S/C25H24N4O2/c1-2-18-8-9-20-5-3-6-21(22(20)15-18)17-28-25(31)29-14-4-7-23(29)24(30)27-16-19-10-12-26-13-11-19/h1,3,5-6,8-13,15,23H,4,7,14,16-17H2,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyTXOPJLCSWUMDBX-QHCPKHFHSA-N
MW412.49 g/mol
LogP3.21
Rot. Bonds5

About (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 87542960) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID87542960
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide
SMILESC#Cc1ccc2cccc(CNC(=O)N3CCC[C@H]3C(=O)NCc3ccncc3)c2c1
InChIInChI=1S/C25H24N4O2/c1-2-18-8-9-20-5-3-6-21(22(20)15-18)17-28-25(31)29-14-4-7-23(29)24(30)27-16-19-10-12-26-13-11-19/h1,3,5-6,8-13,15,23H,4,7,14,16-17H2,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyTXOPJLCSWUMDBX-QHCPKHFHSA-N
XLogP3.21
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 87542434
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068
(2R)-N-(3-ethynylphenyl)-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 52515302
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
(2S)-1-N-benzyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468506
2-[1-(pyridin-4-ylmethylcarbamoyl)piperidin-2-yl]acetic acid
CID 61196830
(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 57257451
(2R)-N-benzyl-1-[(2R)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049715
(2S)-N-(pyridin-4-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300888
(2R)-N-(pyridin-4-ylmethyl)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 95604428

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide (CID 87542960) is (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide is C#Cc1ccc2cccc(CNC(=O)N3CCC[C@H]3C(=O)NCc3ccncc3)c2c1.
What is the InChIKey of (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is TXOPJLCSWUMDBX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-2-18-8-9-20-5-3-6-21(22(20)15-18)17-28-25(31)29-14-4-7-23(29)24(30)27-16-19-10-12-26-13-11-19/h1,3,5-6,8-13,15,23H,4,7,14,16-17H2,(H,27,30)(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(7-ethynylnaphthalen-1-yl)methyl]-2-N-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 87542960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).