2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate

C32H38N4O6 — CID 69132828

IUPAC2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OCC(C)C)c2ccc(-c3cc(OC[C@@H](CO)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12
InChIInChI=1S/C32H38N4O6/c1-20(2)18-41-31(39)36-28-13-12-23(14-26(28)21(3)35-36)27-15-25(16-33-29(27)22-10-8-7-9-11-22)40-19-24(17-37)34-30(38)42-32(4,5)6/h7-16,20,24,37H,17-19H2,1-6H3,(H,34,38)/t24-/m1/s1
InChIKeyCBIZAJQBOKVLMA-XMMPIXPASA-N
MW574.68 g/mol
LogP5.98
Rot. Bonds9

About 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate

2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate (PubChem CID 69132828) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate
PubChem CID69132828
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Name2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OCC(C)C)c2ccc(-c3cc(OC[C@@H](CO)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12
InChIInChI=1S/C32H38N4O6/c1-20(2)18-41-31(39)36-28-13-12-23(14-26(28)21(3)35-36)27-15-25(16-33-29(27)22-10-8-7-9-11-22)40-19-24(17-37)34-30(38)42-32(4,5)6/h7-16,20,24,37H,17-19H2,1-6H3,(H,34,38)/t24-/m1/s1
InChIKeyCBIZAJQBOKVLMA-XMMPIXPASA-N
XLogP5.98
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate (CID 69132828) is 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OCC(C)C)c2ccc(-c3cc(OC[C@@H](CO)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12.
What is the InChIKey of 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate?
The InChIKey is CBIZAJQBOKVLMA-XMMPIXPASA-N. The full InChI is InChI=1S/C32H38N4O6/c1-20(2)18-41-31(39)36-28-13-12-23(14-26(28)21(3)35-36)27-15-25(16-33-29(27)22-10-8-7-9-11-22)40-19-24(17-37)34-30(38)42-32(4,5)6/h7-16,20,24,37H,17-19H2,1-6H3,(H,34,38)/t24-/m1/s1.
What are the key properties of 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate?
2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[5-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 69132828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).