7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile

C58H56N12O4 — CID 174192005

About 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile

7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile (PubChem CID 174192005) has the molecular formula C58H56N12O4 and a molecular weight of 985.17 g/mol. Its IUPAC name is 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile
• PubChem CID: 174192005
• Molecular Formula: C58H56N12O4
• Molecular Weight: 985.17 g/mol
• Exact Mass: 984.45
• IUPAC Name: 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4cc(OC)ccc4c(-c4c(C)ccc5[nH]ncc45)c3C#N)[C@@H]2C)C1.C=CC(=O)N1CC2(CCN(c3nc4cc(OC)ccc4c(-c4c(C)ccc5[nH]ncc45)c3C#N)[C@H]2C)C1
• InChI: InChI=1S/2C29H28N6O2/c2*1-5-25(36)34-15-29(16-34)10-11-35(18(29)3)28-21(13-30)27(20-8-7-19(37-4)12-24(20)32-28)26-17(2)6-9-23-22(26)14-31-33-23/h2*5-9,12,14,18H,1,10-11,15-16H2,2-4H3,(H,31,33)/t2*18-/m10/s1
• InChIKey: VJDTYAPUWHRTFK-JJMXQKMNSA-N
• XLogP: 9.16
• TPSA: 196.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.17
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile?

The IUPAC name of 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile (CID 174192005) is 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile?

The canonical SMILES for 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4cc(OC)ccc4c(-c4c(C)ccc5[nH]ncc45)c3C#N)[C@@H]2C)C1.C=CC(=O)N1CC2(CCN(c3nc4cc(OC)ccc4c(-c4c(C)ccc5[nH]ncc45)c3C#N)[C@H]2C)C1.

What is the InChIKey of 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile?

The InChIKey is VJDTYAPUWHRTFK-JJMXQKMNSA-N. The full InChI is InChI=1S/2C29H28N6O2/c2*1-5-25(36)34-15-29(16-34)10-11-35(18(29)3)28-21(13-30)27(20-8-7-19(37-4)12-24(20)32-28)26-17(2)6-9-23-22(26)14-31-33-23/h2*5-9,12,14,18H,1,10-11,15-16H2,2-4H3,(H,31,33)/t2*18-/m10/s1.

What are the key properties of 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile?

7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile has a molecular weight of 985.17 g/mol, XLogP of 9.16, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 174192005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).