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

C23H17N5O3 — CID 40714268

IUPAC(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1cccnc1)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C23H17N5O3/c1-13-9-18-19(21(29)28(13)12-14-5-4-8-26-11-14)23(16(10-24)20(25)31-18)15-6-2-3-7-17(15)27-22(23)30/h2-9,11H,12,25H2,1H3,(H,27,30)/t23-/m1/s1
InChIKeyXYFILUCFSAJKQI-HSZRJFAPSA-N
MW411.42 g/mol
LogP1.92
Rot. Bonds2

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

(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (PubChem CID 40714268) has the molecular formula C23H17N5O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-(pyridin-3-ylmethyl)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'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
PubChem CID40714268
Molecular FormulaC23H17N5O3
Molecular Weight411.42 g/mol
Exact Mass411.13
IUPAC Name(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1cccnc1)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C23H17N5O3/c1-13-9-18-19(21(29)28(13)12-14-5-4-8-26-11-14)23(16(10-24)20(25)31-18)15-6-2-3-7-17(15)27-22(23)30/h2-9,11H,12,25H2,1H3,(H,27,30)/t23-/m1/s1
InChIKeyXYFILUCFSAJKQI-HSZRJFAPSA-N
XLogP1.92
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-(pyridin-3-ylmethyl)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'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (CID 40714268) is (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-(pyridin-3-ylmethyl)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'-(pyridin-3-ylmethyl)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'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is Cc1cc2c(c(=O)n1Cc1cccnc1)[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'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
The InChIKey is XYFILUCFSAJKQI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H17N5O3/c1-13-9-18-19(21(29)28(13)12-14-5-4-8-26-11-14)23(16(10-24)20(25)31-18)15-6-2-3-7-17(15)27-22(23)30/h2-9,11H,12,25H2,1H3,(H,27,30)/t23-/m1/s1.
What are the key properties of (3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
(3R)-2'-amino-7'-methyl-2,5'-dioxo-6'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile has a molecular weight of 411.42 g/mol, XLogP of 1.92, 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'-(pyridin-3-ylmethyl)spiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is sourced from PubChem (CID 40714268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).