1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C35H46Cl2N8O3 — CID 167265101

About 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167265101) has the molecular formula C35H46Cl2N8O3 and a molecular weight of 697.71 g/mol. Its IUPAC name is 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167265101
• Molecular Formula: C35H46Cl2N8O3
• Molecular Weight: 697.71 g/mol
• Exact Mass: 696.31
• IUPAC Name: 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(N3CC[C@@H](CN4CCOC5(C4)CN(C(C)=O)C5)CC3(C)C)c(-c3c(Cl)c(Cl)cc4[nH]ncc34)c2C)CC1
• InChI: InChI=1S/C35H46Cl2N8O3/c1-6-29(47)42-10-8-25(9-11-42)45-22(2)30(31-26-17-38-39-28(26)15-27(36)32(31)37)33(40-45)44-12-7-24(16-34(44,4)5)18-41-13-14-48-35(19-41)20-43(21-35)23(3)46/h6,15,17,24-25H,1,7-14,16,18-21H2,2-5H3,(H,38,39)/t24-/m1/s1
• InChIKey: RPANIWLQEZHYMY-XMMPIXPASA-N
• XLogP: 5.32
• TPSA: 102.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.71
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 167265101) is 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(N3CC[C@@H](CN4CCOC5(C4)CN(C(C)=O)C5)CC3(C)C)c(-c3c(Cl)c(Cl)cc4[nH]ncc34)c2C)CC1.

What is the InChIKey of 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is RPANIWLQEZHYMY-XMMPIXPASA-N. The full InChI is InChI=1S/C35H46Cl2N8O3/c1-6-29(47)42-10-8-25(9-11-42)45-22(2)30(31-26-17-38-39-28(26)15-27(36)32(31)37)33(40-45)44-12-7-24(16-34(44,4)5)18-41-13-14-48-35(19-41)20-43(21-35)23(3)46/h6,15,17,24-25H,1,7-14,16,18-21H2,2-5H3,(H,38,39)/t24-/m1/s1.

What are the key properties of 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 697.71 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167265101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).