4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide

C22H22Cl2N6O3 — CID 170426668

IUPAC4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)CCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(OCC#N)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C22H22Cl2N6O3/c1-28(2)17(31)3-4-18(32)29-6-7-30-15(12-29)19(13-10-26-27-11-13)20-16(33-8-5-25)9-14(23)21(24)22(20)30/h9-11H,3-4,6-8,12H2,1-2H3,(H,26,27)
InChIKeyOFCRSBLKSPAHHO-UHFFFAOYSA-N
MW489.36 g/mol
LogP3.45
Rot. Bonds6

About 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide

4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 170426668) has the molecular formula C22H22Cl2N6O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide
PubChem CID170426668
Molecular FormulaC22H22Cl2N6O3
Molecular Weight489.36 g/mol
Exact Mass488.11
IUPAC Name4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)CCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(OCC#N)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C22H22Cl2N6O3/c1-28(2)17(31)3-4-18(32)29-6-7-30-15(12-29)19(13-10-26-27-11-13)20-16(33-8-5-25)9-14(23)21(24)22(20)30/h9-11H,3-4,6-8,12H2,1-2H3,(H,26,27)
InChIKeyOFCRSBLKSPAHHO-UHFFFAOYSA-N
XLogP3.45
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide (CID 170426668) is 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)CCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(OCC#N)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is OFCRSBLKSPAHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3/c1-28(2)17(31)3-4-18(32)29-6-7-30-15(12-29)19(13-10-26-27-11-13)20-16(33-8-5-25)9-14(23)21(24)22(20)30/h9-11H,3-4,6-8,12H2,1-2H3,(H,26,27).
What are the key properties of 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide?
4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 489.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dichloro-9-(cyanomethoxy)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 170426668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).