(2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one

C20H24N6O3 — CID 166615618

IUPAC(2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCC[C@@H]1N(C(=O)CCc2nnc(N)[nH]c2=O)CC[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H24N6O3/c1-2-5-15-20(12-6-3-4-7-13(12)22-18(20)29)10-11-26(15)16(27)9-8-14-17(28)23-19(21)25-24-14/h3-4,6-7,15H,2,5,8-11H2,1H3,(H,22,29)(H3,21,23,25,28)/t15-,20-/m0/s1
InChIKeyIKDAQIZJTMUTJV-YWZLYKJASA-N
MW396.45 g/mol
LogP0.97
Rot. Bonds5

About (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166615618) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166615618
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCC[C@@H]1N(C(=O)CCc2nnc(N)[nH]c2=O)CC[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H24N6O3/c1-2-5-15-20(12-6-3-4-7-13(12)22-18(20)29)10-11-26(15)16(27)9-8-14-17(28)23-19(21)25-24-14/h3-4,6-7,15H,2,5,8-11H2,1H3,(H,22,29)(H3,21,23,25,28)/t15-,20-/m0/s1
InChIKeyIKDAQIZJTMUTJV-YWZLYKJASA-N
XLogP0.97
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166615618) is (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one is CCC[C@@H]1N(C(=O)CCc2nnc(N)[nH]c2=O)CC[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is IKDAQIZJTMUTJV-YWZLYKJASA-N. The full InChI is InChI=1S/C20H24N6O3/c1-2-5-15-20(12-6-3-4-7-13(12)22-18(20)29)10-11-26(15)16(27)9-8-14-17(28)23-19(21)25-24-14/h3-4,6-7,15H,2,5,8-11H2,1H3,(H,22,29)(H3,21,23,25,28)/t15-,20-/m0/s1.
What are the key properties of (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 396.45 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-1'-[3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166615618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).