(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile

C25H19ClN4O3 — CID 41194033

IUPAC(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
SMILESCc1cc2c(c(=O)n1C)[C@@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C25H19ClN4O3/c1-14-11-20-21(23(31)29(14)2)25(17(12-27)22(28)33-20)16-8-4-6-10-19(16)30(24(25)32)13-15-7-3-5-9-18(15)26/h3-11H,13,28H2,1-2H3/t25-/m0/s1
InChIKeyYXEVSJLTKNZYDK-VWLOTQADSA-N
MW458.91 g/mol
LogP3.27
Rot. Bonds2

About (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile

(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (PubChem CID 41194033) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile.

Molecular Properties

Compound Name(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
PubChem CID41194033
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
SMILESCc1cc2c(c(=O)n1C)[C@@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C25H19ClN4O3/c1-14-11-20-21(23(31)29(14)2)25(17(12-27)22(28)33-20)16-8-4-6-10-19(16)30(24(25)32)13-15-7-3-5-9-18(15)26/h3-11H,13,28H2,1-2H3/t25-/m0/s1
InChIKeyYXEVSJLTKNZYDK-VWLOTQADSA-N
XLogP3.27
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile with MolForge

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Related Compounds

(3R)-2'-amino-1-butyl-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 7353839
ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886445
2'-amino-6'-[2-(dimethylamino)ethyl]-7'-methyl-1-[(2-methylphenyl)methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 18886520
2'-amino-6'-ethyl-1-[(2-fluorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 18886508
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756
2-amino-7-methyl-1'-[(4-methylphenyl)methyl]-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886476
(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 51566995
(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2004459
2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 18886564
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299133
(3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2000184
2-amino-7-methyl-1'-(2-methylpropyl)-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886471

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
The IUPAC name of (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (CID 41194033) is (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile.
What is the SMILES notation for (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
The canonical SMILES for (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is Cc1cc2c(c(=O)n1C)[C@@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
The InChIKey is YXEVSJLTKNZYDK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c1-14-11-20-21(23(31)29(14)2)25(17(12-27)22(28)33-20)16-8-4-6-10-19(16)30(24(25)32)13-15-7-3-5-9-18(15)26/h3-11H,13,28H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?
(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile has a molecular weight of 458.91 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is sourced from PubChem (CID 41194033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).