3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile

C63H88N8O5 — CID 91110511

About 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile

3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile (PubChem CID 91110511) has the molecular formula C63H88N8O5 and a molecular weight of 1037.45 g/mol. Its IUPAC name is 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile
• PubChem CID: 91110511
• Molecular Formula: C63H88N8O5
• Molecular Weight: 1037.45 g/mol
• Exact Mass: 1036.69
• IUPAC Name: 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile
• SMILES: CCCC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC)CC3)CC2)cc1
• InChI: InChI=1S/C21H29N3O3.C21H31N3O.C21H28N2O/c22-19(23)16-2-4-17(5-3-16)20(27)24-13-11-21(12-14-24)9-7-15(8-10-21)1-6-18(25)26;1-2-3-16-8-10-21(11-9-16)12-14-24(15-13-21)20(25)18-6-4-17(5-7-18)19(22)23;1-2-3-17-8-10-21(11-9-17)12-14-23(15-13-21)20(24)19-6-4-18(16-22)5-7-19/h2-5,15H,1,6-14H2,(H3,22,23)(H,25,26);4-7,16H,2-3,8-15H2,1H3,(H3,22,23);4-7,17H,2-3,8-15H2,1H3
• InChIKey: LVTIHWLBBMFIED-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 221.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.45
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile?

The IUPAC name of 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile (CID 91110511) is 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile.

What is the SMILES notation for 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile?

The canonical SMILES for 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile is CCCC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC)CC3)CC2)cc1.

What is the InChIKey of 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile?

The InChIKey is LVTIHWLBBMFIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.C21H31N3O.C21H28N2O/c22-19(23)16-2-4-17(5-3-16)20(27)24-13-11-21(12-14-24)9-7-15(8-10-21)1-6-18(25)26;1-2-3-16-8-10-21(11-9-16)12-14-24(15-13-21)20(25)18-6-4-17(5-7-18)19(22)23;1-2-3-17-8-10-21(11-9-17)12-14-23(15-13-21)20(24)19-6-4-18(16-22)5-7-19/h2-5,15H,1,6-14H2,(H3,22,23)(H,25,26);4-7,16H,2-3,8-15H2,1H3,(H3,22,23);4-7,17H,2-3,8-15H2,1H3.

What are the key properties of 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile?

3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile has a molecular weight of 1037.45 g/mol, XLogP of 12.20, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile is sourced from PubChem (CID 91110511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).