1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C33H43N7O — CID 174191969

About 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 174191969) has the molecular formula C33H43N7O and a molecular weight of 553.76 g/mol. Its IUPAC name is 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 174191969
• Molecular Formula: C33H43N7O
• Molecular Weight: 553.76 g/mol
• Exact Mass: 553.35
• IUPAC Name: 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C)CCN([C@H]3CCCN(C)C3)C4)C2)C1
• InChI: InChI=1S/C33H43N7O/c1-6-28(41)40-20-33(21-40)12-15-39(19-33)32-23(3)30(29-22(2)9-10-24-16-34-37(5)31(24)29)26-11-14-38(18-27(26)35-32)25-8-7-13-36(4)17-25/h6,9-10,16,25H,1,7-8,11-15,17-21H2,2-5H3/t25-/m0/s1
• InChIKey: YZPTZXKHGONCDY-VWLOTQADSA-N
• XLogP: 3.93
• TPSA: 60.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.76
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 174191969) is 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C)CCN([C@H]3CCCN(C)C3)C4)C2)C1.

What is the InChIKey of 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The InChIKey is YZPTZXKHGONCDY-VWLOTQADSA-N. The full InChI is InChI=1S/C33H43N7O/c1-6-28(41)40-20-33(21-40)12-15-39(19-33)32-23(3)30(29-22(2)9-10-24-16-34-37(5)31(24)29)26-11-14-38(18-27(26)35-32)25-8-7-13-36(4)17-25/h6,9-10,16,25H,1,7-8,11-15,17-21H2,2-5H3/t25-/m0/s1.

What are the key properties of 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 553.76 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 174191969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).