methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C33H33N5O4 — CID 175834044

About methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 175834044) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
• PubChem CID: 175834044
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
• SMILES: CC#Cc1ccc(C(=O)NC2CC3(C2)CC(C(=O)OC)C3)c2c1cnn2[C@@H](C)c1ccc(-c2ccnc(OC)n2)cc1
• InChI: InChI=1S/C33H33N5O4/c1-5-6-22-11-12-26(30(39)36-25-17-33(18-25)15-24(16-33)31(40)41-3)29-27(22)19-35-38(29)20(2)21-7-9-23(10-8-21)28-13-14-34-32(37-28)42-4/h7-14,19-20,24-25H,15-18H2,1-4H3,(H,36,39)/t20-,24?,25?,33?/m0/s1
• InChIKey: MVZMGVBXXXZEHR-QBWONRSBSA-N
• XLogP: 4.94
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?

The IUPAC name of methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 175834044) is methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

What is the SMILES notation for methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?

The canonical SMILES for methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CC#Cc1ccc(C(=O)NC2CC3(C2)CC(C(=O)OC)C3)c2c1cnn2[C@@H](C)c1ccc(-c2ccnc(OC)n2)cc1.

What is the InChIKey of methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?

The InChIKey is MVZMGVBXXXZEHR-QBWONRSBSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-5-6-22-11-12-26(30(39)36-25-17-33(18-25)15-24(16-33)31(40)41-3)29-27(22)19-35-38(29)20(2)21-7-9-23(10-8-21)28-13-14-34-32(37-28)42-4/h7-14,19-20,24-25H,15-18H2,1-4H3,(H,36,39)/t20-,24?,25?,33?/m0/s1.

What are the key properties of methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?

methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 175834044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).