1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide

C23H31N5O3 — CID 53338799

IUPAC1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc2ncccc12)C(C)C
InChIInChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyPUQVAXDZGUENDK-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.91
Rot. Bonds7

About 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide

1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide (PubChem CID 53338799) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide
PubChem CID53338799
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc2ncccc12)C(C)C
InChIInChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyPUQVAXDZGUENDK-UHFFFAOYSA-N
XLogP1.91
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 6918328
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CID 467801
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CID 9873674
CID 9873674
CID 181567
CID 181567
CID 16478638
CID 16478638
CID 25023792
CID 25023792
CID 44591342
CID 44591342
CID 66560611
CID 66560611
CID 66560612
CID 66560612
CID 156869962
CID 156869962
CID 156869976
CID 156869976
CID 164611848
CID 164611848

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide (CID 53338799) is 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc2ncccc12)C(C)C.
What is the InChIKey of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide?
The InChIKey is PUQVAXDZGUENDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29).
What are the key properties of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide?
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 53338799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).