(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile

C22H20N4O4 — CID 41031851

IUPAC(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
SMILESCc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C22H20N4O4/c1-12-9-17-18(20(27)26(12)11-13-5-4-8-29-13)22(15(10-23)19(24)30-17)14-6-2-3-7-16(14)25-21(22)28/h2-3,6-7,9,13H,4-5,8,11,24H2,1H3,(H,25,28)/t13-,22+/m0/s1
InChIKeyKGYOHAIADIWNAS-WHEQGISXSA-N
MW404.43 g/mol
LogP1.66
Rot. Bonds2

About (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile

(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (PubChem CID 41031851) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile.

Molecular Properties

Compound Name(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
PubChem CID41031851
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
SMILESCc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C22H20N4O4/c1-12-9-17-18(20(27)26(12)11-13-5-4-8-29-13)22(15(10-23)19(24)30-17)14-6-2-3-7-16(14)25-21(22)28/h2-3,6-7,9,13H,4-5,8,11,24H2,1H3,(H,25,28)/t13-,22+/m0/s1
InChIKeyKGYOHAIADIWNAS-WHEQGISXSA-N
XLogP1.66
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
The IUPAC name of (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (CID 41031851) is (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile.
What is the SMILES notation for (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
The canonical SMILES for (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is Cc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
The InChIKey is KGYOHAIADIWNAS-WHEQGISXSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-12-9-17-18(20(27)26(12)11-13-5-4-8-29-13)22(15(10-23)19(24)30-17)14-6-2-3-7-16(14)25-21(22)28/h2-3,6-7,9,13H,4-5,8,11,24H2,1H3,(H,25,28)/t13-,22+/m0/s1.
What are the key properties of (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-[[(2S)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is sourced from PubChem (CID 41031851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).