1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C24H40N4O3 — CID 140684561

IUPAC1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCCC4CNN(C)C43)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C24H40N4O3/c1-15-14-27(24(30)22-8-5-11-31-22)21-12-17(9-10-20(21)28(15)16(2)29)19-7-4-6-18-13-25-26(3)23(18)19/h15,17-23,25H,4-14H2,1-3H3/t15-,17?,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyDMPSSJKXQIGLLX-BVTZYDBPSA-N
MW432.61 g/mol
LogP2.02
Rot. Bonds2

About 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684561) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684561
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Name1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCCC4CNN(C)C43)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C24H40N4O3/c1-15-14-27(24(30)22-8-5-11-31-22)21-12-17(9-10-20(21)28(15)16(2)29)19-7-4-6-18-13-25-26(3)23(18)19/h15,17-23,25H,4-14H2,1-3H3/t15-,17?,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyDMPSSJKXQIGLLX-BVTZYDBPSA-N
XLogP2.02
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684561) is 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCCC4CNN(C)C43)CC2N(C(=O)C2CCCO2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is DMPSSJKXQIGLLX-BVTZYDBPSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-15-14-27(24(30)22-8-5-11-31-22)21-12-17(9-10-20(21)28(15)16(2)29)19-7-4-6-18-13-25-26(3)23(18)19/h15,17-23,25H,4-14H2,1-3H3/t15-,17?,18?,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 432.61 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-7-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).