methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C32H40N6O4 — CID 177322861

IUPACmethyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(N[C@H]4CCc5ccccc54)c([C@@H](C)OC)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C32H40N6O4/c1-19-16-26(34-20(2)27(19)31(40)42-7)37-14-15-38(32(4,5)18-37)30(39)25-17-33-29(28(35-25)21(3)41-6)36-24-13-12-22-10-8-9-11-23(22)24/h8-11,16-17,21,24H,12-15,18H2,1-7H3,(H,33,36)/t21-,24+/m1/s1
InChIKeyAIQFZEYPWKDLBM-QPPBQGQZSA-N
MW572.71 g/mol
LogP4.82
Rot. Bonds7

About methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322861) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177322861
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Namemethyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(N[C@H]4CCc5ccccc54)c([C@@H](C)OC)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C32H40N6O4/c1-19-16-26(34-20(2)27(19)31(40)42-7)37-14-15-38(32(4,5)18-37)30(39)25-17-33-29(28(35-25)21(3)41-6)36-24-13-12-22-10-8-9-11-23(22)24/h8-11,16-17,21,24H,12-15,18H2,1-7H3,(H,33,36)/t21-,24+/m1/s1
InChIKeyAIQFZEYPWKDLBM-QPPBQGQZSA-N
XLogP4.82
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322861) is methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(N[C@H]4CCc5ccccc54)c([C@@H](C)OC)n3)C(C)(C)C2)nc1C.
What is the InChIKey of methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is AIQFZEYPWKDLBM-QPPBQGQZSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-19-16-26(34-20(2)27(19)31(40)42-7)37-14-15-38(32(4,5)18-37)30(39)25-17-33-29(28(35-25)21(3)41-6)36-24-13-12-22-10-8-9-11-23(22)24/h8-11,16-17,21,24H,12-15,18H2,1-7H3,(H,33,36)/t21-,24+/m1/s1.
What are the key properties of methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).