6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde

C51H61N5O5 — CID 164923448

About 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde

6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde (PubChem CID 164923448) has the molecular formula C51H61N5O5 and a molecular weight of 824.08 g/mol. Its IUPAC name is 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde
• PubChem CID: 164923448
• Molecular Formula: C51H61N5O5
• Molecular Weight: 824.08 g/mol
• Exact Mass: 823.47
• IUPAC Name: 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde
• SMILES: C=C(CCC(C=O)N(C)C(=O)c1cc2c(cc1C=O)CN(C)C2)NC.O=CCN1CCC2(CCN(c3ccc(C4c5ccc(O)cc5CCC4c4ccccc4)cc3)CC2)C1
• InChI: InChI=1S/C32H36N2O2.C19H25N3O3/c35-21-20-33-17-14-32(23-33)15-18-34(19-16-32)27-9-6-25(7-10-27)31-29(24-4-2-1-3-5-24)12-8-26-22-28(36)11-13-30(26)31;1-13(20-2)5-6-17(12-24)22(4)19(25)18-8-15-10-21(3)9-14(15)7-16(18)11-23/h1-7,9-11,13,21-22,29,31,36H,8,12,14-20,23H2;7-8,11-12,17,20H,1,5-6,9-10H2,2-4H3
• InChIKey: PDRJZMFVKPBKPE-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.08
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde?

The IUPAC name of 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde (CID 164923448) is 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde.

What is the SMILES notation for 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde?

The canonical SMILES for 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde is C=C(CCC(C=O)N(C)C(=O)c1cc2c(cc1C=O)CN(C)C2)NC.O=CCN1CCC2(CCN(c3ccc(C4c5ccc(O)cc5CCC4c4ccccc4)cc3)CC2)C1.

What is the InChIKey of 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde?

The InChIKey is PDRJZMFVKPBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2.C19H25N3O3/c35-21-20-33-17-14-32(23-33)15-18-34(19-16-32)27-9-6-25(7-10-27)31-29(24-4-2-1-3-5-24)12-8-26-22-28(36)11-13-30(26)31;1-13(20-2)5-6-17(12-24)22(4)19(25)18-8-15-10-21(3)9-14(15)7-16(18)11-23/h1-7,9-11,13,21-22,29,31,36H,8,12,14-20,23H2;7-8,11-12,17,20H,1,5-6,9-10H2,2-4H3.

What are the key properties of 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde?

6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde has a molecular weight of 824.08 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde is sourced from PubChem (CID 164923448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).