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

C71H92ClN9O6 — CID 90870584

About 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;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-cyanobenzoyl chloride;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile (PubChem CID 90870584) has the molecular formula C71H92ClN9O6 and a molecular weight of 1203.03 g/mol. Its IUPAC name is 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;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-cyanobenzoyl chloride;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile
• PubChem CID: 90870584
• Molecular Formula: C71H92ClN9O6
• Molecular Weight: 1203.03 g/mol
• Exact Mass: 1201.69
• IUPAC Name: 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;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.N#Cc1ccc(C(=O)Cl)cc1.[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.C8H4ClNO/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;9-8(11)7-3-1-6(5-10)2-4-7/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;1-4H
• InChIKey: HEFJIFSZORAAAB-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 262.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.03
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-cyanobenzoyl chloride;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-cyanobenzoyl chloride;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-propyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile (CID 90870584) is 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;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-cyanobenzoyl chloride;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-cyanobenzoyl chloride;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.N#Cc1ccc(C(=O)Cl)cc1.[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-cyanobenzoyl chloride;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 HEFJIFSZORAAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.C21H31N3O.C21H28N2O.C8H4ClNO/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;9-8(11)7-3-1-6(5-10)2-4-7/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;1-4H.

What are the key properties of 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;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-cyanobenzoyl chloride;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 1203.03 g/mol, XLogP of 14.14, 13 rotatable bonds, 5 hydrogen bond donors, and 9 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-cyanobenzoyl chloride;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 90870584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).