2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane

C49H79N9O4 — CID 178086710

About 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane

2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane (PubChem CID 178086710) has the molecular formula C49H79N9O4 and a molecular weight of 858.23 g/mol. Its IUPAC name is 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane.

Molecular Properties

• Compound Name: 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane
• PubChem CID: 178086710
• Molecular Formula: C49H79N9O4
• Molecular Weight: 858.23 g/mol
• Exact Mass: 857.63
• IUPAC Name: 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC)c2cc(N(CCO)CCC(C(N)C=O)N3CC4(CCC4)C3)ccc21.CN1CCCCN1
• InChI: InChI=1S/C44H67N7O4.C5H12N2/c1-7-51-39-12-11-33(47(21-22-52)16-13-40(38(45)27-53)50-28-44(29-50)14-8-15-44)23-35(39)37(25-43(3,4)30-54-5)42(51)36-24-34(26-46-41(36)31(2)55-6)49-19-17-48(18-20-49)32-9-10-32;1-7-5-3-2-4-6-7/h11-12,23-24,26-27,31-32,38,40,52H,7-10,13-22,25,28-30,45H2,1-6H3;6H,2-5H2,1H3
• InChIKey: MZSYGCKCUQLRHX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 127.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.23
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane?

The IUPAC name of 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane (CID 178086710) is 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane.

What is the SMILES notation for 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane?

The canonical SMILES for 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC)c2cc(N(CCO)CCC(C(N)C=O)N3CC4(CCC4)C3)ccc21.CN1CCCCN1.

What is the InChIKey of 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane?

The InChIKey is MZSYGCKCUQLRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N7O4.C5H12N2/c1-7-51-39-12-11-33(47(21-22-52)16-13-40(38(45)27-53)50-28-44(29-50)14-8-15-44)23-35(39)37(25-43(3,4)30-54-5)42(51)36-24-34(26-46-41(36)31(2)55-6)49-19-17-48(18-20-49)32-9-10-32;1-7-5-3-2-4-6-7/h11-12,23-24,26-27,31-32,38,40,52H,7-10,13-22,25,28-30,45H2,1-6H3;6H,2-5H2,1H3.

What are the key properties of 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane?

2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane has a molecular weight of 858.23 g/mol, XLogP of 5.72, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane is sourced from PubChem (CID 178086710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).