1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one

C29H34N6OS — CID 176896853

IUPAC1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3cc4c(cc23)N(C)C(=O)C(C)(C)N4C)s1
InChIInChI=1S/C29H34N6OS/c1-17-21-14-24-23(34(6)28(36)29(3,4)35(24)7)15-22(21)27(33-32-17)31-18(2)25-12-13-26(37-25)20-11-9-8-10-19(20)16-30-5/h8-15,18,30H,16H2,1-7H3,(H,31,33)/t18-/m1/s1
InChIKeyPBVRMDXDAIVXRW-GOSISDBHSA-N
MW514.70 g/mol
LogP5.75
Rot. Bonds6

About 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one

1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one (PubChem CID 176896853) has the molecular formula C29H34N6OS and a molecular weight of 514.70 g/mol. Its IUPAC name is 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one.

Molecular Properties

Compound Name1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one
PubChem CID176896853
Molecular FormulaC29H34N6OS
Molecular Weight514.70 g/mol
Exact Mass514.25
IUPAC Name1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3cc4c(cc23)N(C)C(=O)C(C)(C)N4C)s1
InChIInChI=1S/C29H34N6OS/c1-17-21-14-24-23(34(6)28(36)29(3,4)35(24)7)15-22(21)27(33-32-17)31-18(2)25-12-13-26(37-25)20-11-9-8-10-19(20)16-30-5/h8-15,18,30H,16H2,1-7H3,(H,31,33)/t18-/m1/s1
InChIKeyPBVRMDXDAIVXRW-GOSISDBHSA-N
XLogP5.75
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one with MolForge

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Launch Full Analysis

Related Compounds

US11702418, Example 6-6
CID 156526773
US11702418, Example 6-3
CID 156527546
US11702418, Example 1-16
CID 156526627
US11702418, Example 1-20
CID 156526870
N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
CID 156495776
N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
CID 156495779
methyl-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamic acid
CID 156495953
methyl N-[[2-[5-[1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate
CID 156495957
Methyl-[[2-[5-[1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamic acid
CID 156495958
N-[2-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
CID 156504137
(1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
CID 156526888
tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate
CID 156527538

Frequently Asked Questions

What is the IUPAC name of 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one?
The IUPAC name of 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one (CID 176896853) is 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one.
What is the SMILES notation for 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one?
The canonical SMILES for 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one is CNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3cc4c(cc23)N(C)C(=O)C(C)(C)N4C)s1.
What is the InChIKey of 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one?
The InChIKey is PBVRMDXDAIVXRW-GOSISDBHSA-N. The full InChI is InChI=1S/C29H34N6OS/c1-17-21-14-24-23(34(6)28(36)29(3,4)35(24)7)15-22(21)27(33-32-17)31-18(2)25-12-13-26(37-25)20-11-9-8-10-19(20)16-30-5/h8-15,18,30H,16H2,1-7H3,(H,31,33)/t18-/m1/s1.
What are the key properties of 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one?
1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one has a molecular weight of 514.70 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,9-pentamethyl-6-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyridazino[4,5-g]quinoxalin-3-one is sourced from PubChem (CID 176896853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).