[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane

C67H103N11O7 — CID 178087116

About [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane

[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane (PubChem CID 178087116) has the molecular formula C67H103N11O7 and a molecular weight of 1174.63 g/mol. Its IUPAC name is [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane.

Molecular Properties

• Compound Name: [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane
• PubChem CID: 178087116
• Molecular Formula: C67H103N11O7
• Molecular Weight: 1174.63 g/mol
• Exact Mass: 1173.80
• IUPAC Name: [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane
• SMILES: CC.CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(N(CCOC)CCC(C(C=O)NC(=O)C(C(C)C)N3CC4CC4C3c3ccncc3)N3CC4(COC4)C3)ccc21.CN1CCCCN1
• InChI: InChI=1S/C60H85N9O7.C5H12N2.C2H6/c1-10-68-52-14-13-45(28-48(52)50(30-59(6,7)36-76-41(5)71)57(68)49-29-46(31-62-54(49)40(4)74-9)66-23-21-65(22-24-66)44-11-12-44)64(25-26-73-8)20-17-53(67-34-60(35-67)37-75-38-60)51(33-70)63-58(72)55(39(2)3)69-32-43-27-47(43)56(69)42-15-18-61-19-16-42;1-7-5-3-2-4-6-7;1-2/h13-16,18-19,28-29,31,33,39-40,43-44,47,51,53,55-56H,10-12,17,20-27,30,32,34-38H2,1-9H3,(H,63,72);6H,2-5H2,1H3;1-2H3
• InChIKey: XNFQYZFFZCESJX-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 162.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.63
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane?

The IUPAC name of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane (CID 178087116) is [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane.

What is the SMILES notation for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane?

The canonical SMILES for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane is CC.CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(N(CCOC)CCC(C(C=O)NC(=O)C(C(C)C)N3CC4CC4C3c3ccncc3)N3CC4(COC4)C3)ccc21.CN1CCCCN1.

What is the InChIKey of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane?

The InChIKey is XNFQYZFFZCESJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H85N9O7.C5H12N2.C2H6/c1-10-68-52-14-13-45(28-48(52)50(30-59(6,7)36-76-41(5)71)57(68)49-29-46(31-62-54(49)40(4)74-9)66-23-21-65(22-24-66)44-11-12-44)64(25-26-73-8)20-17-53(67-34-60(35-67)37-75-38-60)51(33-70)63-58(72)55(39(2)3)69-32-43-27-47(43)56(69)42-15-18-61-19-16-42;1-7-5-3-2-4-6-7;1-2/h13-16,18-19,28-29,31,33,39-40,43-44,47,51,53,55-56H,10-12,17,20-27,30,32,34-38H2,1-9H3,(H,63,72);6H,2-5H2,1H3;1-2H3.

What are the key properties of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane?

[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane has a molecular weight of 1174.63 g/mol, XLogP of 8.43, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[2-methoxyethyl-[4-[[3-methyl-2-(2-pyridin-4-yl-3-azabicyclo[3.1.0]hexan-3-yl)butanoyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopentyl]amino]indol-3-yl]-2,2-dimethylpropyl] acetate;ethane;1-methyldiazinane is sourced from PubChem (CID 178087116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).