(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C34H34N4O3 — CID 167436867

About (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 167436867) has the molecular formula C34H34N4O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 167436867
• Molecular Formula: C34H34N4O3
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.26
• IUPAC Name: (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CC6(CCOCC6)C5)cc4)n[nH]c3c1)C(=O)N2
• InChI: InChI=1S/C34H34N4O3/c1-40-25-8-11-30-27(17-25)34(32(39)35-30)18-28(34)24-7-9-26-29(36-37-31(26)16-24)10-6-22-2-4-23(5-3-22)19-38-20-33(21-38)12-14-41-15-13-33/h2-11,16-17,28H,12-15,18-21H2,1H3,(H,35,39)(H,36,37)/b10-6+/t28-,34-/m0/s1
• InChIKey: SJHPMGQSQCMWSL-ITKYWREYSA-N
• XLogP: 5.73
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 167436867) is (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

What is the SMILES notation for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CC6(CCOCC6)C5)cc4)n[nH]c3c1)C(=O)N2.

What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is SJHPMGQSQCMWSL-ITKYWREYSA-N. The full InChI is InChI=1S/C34H34N4O3/c1-40-25-8-11-30-27(17-25)34(32(39)35-30)18-28(34)24-7-9-26-29(36-37-31(26)16-24)10-6-22-2-4-23(5-3-22)19-38-20-33(21-38)12-14-41-15-13-33/h2-11,16-17,28H,12-15,18-21H2,1H3,(H,35,39)(H,36,37)/b10-6+/t28-,34-/m0/s1.

What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 546.67 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 167436867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).