(3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile

C24H22N4O3 — CID 7710168

IUPAC(3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile
SMILESCOc1cc2c(cc1OC)C1=C[C@]3(C(=O)Nc4c(C)cccc43)C(C#N)=C(N)N1CC2
InChIInChI=1S/C24H22N4O3/c1-13-5-4-6-16-21(13)27-23(29)24(16)11-18-15-10-20(31-3)19(30-2)9-14(15)7-8-28(18)22(26)17(24)12-25/h4-6,9-11H,7-8,26H2,1-3H3,(H,27,29)/t24-/m1/s1
InChIKeyQGHQUILKXUGBDV-XMMPIXPASA-N
MW414.47 g/mol
LogP2.81
Rot. Bonds2

About (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile

(3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile (PubChem CID 7710168) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile.

Molecular Properties

Compound Name(3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile
PubChem CID7710168
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name(3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile
SMILESCOc1cc2c(cc1OC)C1=C[C@]3(C(=O)Nc4c(C)cccc43)C(C#N)=C(N)N1CC2
InChIInChI=1S/C24H22N4O3/c1-13-5-4-6-16-21(13)27-23(29)24(16)11-18-15-10-20(31-3)19(30-2)9-14(15)7-8-28(18)22(26)17(24)12-25/h4-6,9-11H,7-8,26H2,1-3H3,(H,27,29)/t24-/m1/s1
InChIKeyQGHQUILKXUGBDV-XMMPIXPASA-N
XLogP2.81
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile?
The IUPAC name of (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile (CID 7710168) is (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile.
What is the SMILES notation for (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile?
The canonical SMILES for (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile is COc1cc2c(cc1OC)C1=C[C@]3(C(=O)Nc4c(C)cccc43)C(C#N)=C(N)N1CC2.
What is the InChIKey of (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile?
The InChIKey is QGHQUILKXUGBDV-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22N4O3/c1-13-5-4-6-16-21(13)27-23(29)24(16)11-18-15-10-20(31-3)19(30-2)9-14(15)7-8-28(18)22(26)17(24)12-25/h4-6,9-11H,7-8,26H2,1-3H3,(H,27,29)/t24-/m1/s1.
What are the key properties of (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile?
(3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile has a molecular weight of 414.47 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile is sourced from PubChem (CID 7710168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).