methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate

C21H27N3O4 — CID 99788420

IUPACmethyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ncc2c1[C@@H](NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(26)23-17-11-7-9-14-12-22-24(18(14)17)13-15-8-5-6-10-16(15)19(25)27-4/h5-6,8,10,12,17H,7,9,11,13H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyNWDQNVFSMOPDEH-KRWDZBQOSA-N
MW385.46 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate

methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate (PubChem CID 99788420) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate
PubChem CID99788420
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ncc2c1[C@@H](NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(26)23-17-11-7-9-14-12-22-24(18(14)17)13-15-8-5-6-10-16(15)19(25)27-4/h5-6,8,10,12,17H,7,9,11,13H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyNWDQNVFSMOPDEH-KRWDZBQOSA-N
XLogP3.62
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate (CID 99788420) is methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1ncc2c1[C@@H](NC(=O)OC(C)(C)C)CCC2.
What is the InChIKey of methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate?
The InChIKey is NWDQNVFSMOPDEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,3)28-20(26)23-17-11-7-9-14-12-22-24(18(14)17)13-15-8-5-6-10-16(15)19(25)27-4/h5-6,8,10,12,17H,7,9,11,13H2,1-4H3,(H,23,26)/t17-/m0/s1.
What are the key properties of methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate?
methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate has a molecular weight of 385.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate is sourced from PubChem (CID 99788420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).