[8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium

C30H36N5O3+ — CID 152975379

About [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium

[8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium (PubChem CID 152975379) has the molecular formula C30H36N5O3+ and a molecular weight of 514.65 g/mol. Its IUPAC name is [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium.

Molecular Properties

• Compound Name: [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium
• PubChem CID: 152975379
• Molecular Formula: C30H36N5O3+
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.28
• IUPAC Name: [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium
• SMILES: COc1ccc(/[NH+]=C2\C(=O)N(c3ccc(C4(CN5CCCC5)CC4)cc3)CC3(CC3)C2=C(N)C(N)=O)cc1
• InChI: InChI=1S/C30H35N5O3/c1-38-23-10-6-21(7-11-23)33-26-24(25(31)27(32)36)30(14-15-30)19-35(28(26)37)22-8-4-20(5-9-22)29(12-13-29)18-34-16-2-3-17-34/h4-11H,2-3,12-19,31H2,1H3,(H2,32,36)/p+1/b25-24?,33-26-
• InChIKey: WMJCXCLGYABXNL-APZSVNLLSA-O
• XLogP: 1.50
• TPSA: 115.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium?

The IUPAC name of [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium (CID 152975379) is [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium.

What is the SMILES notation for [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium?

The canonical SMILES for [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium is COc1ccc(/[NH+]=C2\C(=O)N(c3ccc(C4(CN5CCCC5)CC4)cc3)CC3(CC3)C2=C(N)C(N)=O)cc1.

What is the InChIKey of [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium?

The InChIKey is WMJCXCLGYABXNL-APZSVNLLSA-O. The full InChI is InChI=1S/C30H35N5O3/c1-38-23-10-6-21(7-11-23)33-26-24(25(31)27(32)36)30(14-15-30)19-35(28(26)37)22-8-4-20(5-9-22)29(12-13-29)18-34-16-2-3-17-34/h4-11H,2-3,12-19,31H2,1H3,(H2,32,36)/p+1/b25-24?,33-26-.

What are the key properties of [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium?

[8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium has a molecular weight of 514.65 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(1,2-diamino-2-oxoethylidene)-6-oxo-5-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5-azaspiro[2.5]octan-7-ylidene]-(4-methoxyphenyl)azanium is sourced from PubChem (CID 152975379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).