2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one

C89H137N7O7 — CID 158059193

IUPAC2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one
SMILESC/C=C1/C=CC2(CCCCC2)CC1.CCC1CCC2(CCCN(C(=O)c3ccc(C#N)cc3)C2)CC1.CCC1CCC2(CCCNC2)CC1.O=C1C=CC2(CCCCC2)CC1.O=CC1CCCCC1.OCC1CCCNC1.[H]/N=C(\N)c1ccc(C(=O)N2CCCC3(CCC(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C20H27N3O3.C20H26N2O.C13H20.C12H23N.C11H16O.C7H12O.C6H13NO/c21-18(22)15-2-4-16(5-3-15)19(26)23-11-1-8-20(13-23)9-6-14(7-10-20)12-17(24)25;1-2-16-8-11-20(12-9-16)10-3-13-22(15-20)19(23)18-6-4-17(14-21)5-7-18;1-2-12-6-10-13(11-7-12)8-4-3-5-9-13;1-2-11-4-7-12(8-5-11)6-3-9-13-10-12;12-10-4-8-11(9-5-10)6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;8-5-6-2-1-3-7-4-6/h2-5,14H,1,6-13H2,(H3,21,22)(H,24,25);4-7,16H,2-3,8-13,15H2,1H3;2,6,10H,3-5,7-9,11H2,1H3;11,13H,2-10H2,1H3;4,8H,1-3,5-7,9H2;6-7H,1-5H2;6-8H,1-5H2/b;;12-2-;;;;
InChIKeyFKKYXGJVMOCXCC-VGAORJCGSA-N
MW1417.12 g/mol
LogP19.03
Rot. Bonds9

About 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one

2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one (PubChem CID 158059193) has the molecular formula C89H137N7O7 and a molecular weight of 1417.12 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one.

Molecular Properties

Compound Name2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one
PubChem CID158059193
Molecular FormulaC89H137N7O7
Molecular Weight1417.12 g/mol
Exact Mass1416.06
IUPAC Name2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one
SMILESC/C=C1/C=CC2(CCCCC2)CC1.CCC1CCC2(CCCN(C(=O)c3ccc(C#N)cc3)C2)CC1.CCC1CCC2(CCCNC2)CC1.O=C1C=CC2(CCCCC2)CC1.O=CC1CCCCC1.OCC1CCCNC1.[H]/N=C(\N)c1ccc(C(=O)N2CCCC3(CCC(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C20H27N3O3.C20H26N2O.C13H20.C12H23N.C11H16O.C7H12O.C6H13NO/c21-18(22)15-2-4-16(5-3-15)19(26)23-11-1-8-20(13-23)9-6-14(7-10-20)12-17(24)25;1-2-16-8-11-20(12-9-16)10-3-13-22(15-20)19(23)18-6-4-17(14-21)5-7-18;1-2-12-6-10-13(11-7-12)8-4-3-5-9-13;1-2-11-4-7-12(8-5-11)6-3-9-13-10-12;12-10-4-8-11(9-5-10)6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;8-5-6-2-1-3-7-4-6/h2-5,14H,1,6-13H2,(H3,21,22)(H,24,25);4-7,16H,2-3,8-13,15H2,1H3;2,6,10H,3-5,7-9,11H2,1H3;11,13H,2-10H2,1H3;4,8H,1-3,5-7,9H2;6-7H,1-5H2;6-8H,1-5H2/b;;12-2-;;;;
InChIKeyFKKYXGJVMOCXCC-VGAORJCGSA-N
XLogP19.03
TPSA230.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.12
LogP ≤ 519.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one?
The IUPAC name of 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one (CID 158059193) is 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one.
What is the SMILES notation for 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one?
The canonical SMILES for 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one is C/C=C1/C=CC2(CCCCC2)CC1.CCC1CCC2(CCCN(C(=O)c3ccc(C#N)cc3)C2)CC1.CCC1CCC2(CCCNC2)CC1.O=C1C=CC2(CCCCC2)CC1.O=CC1CCCCC1.OCC1CCCNC1.[H]/N=C(\N)c1ccc(C(=O)N2CCCC3(CCC(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one?
The InChIKey is FKKYXGJVMOCXCC-VGAORJCGSA-N. The full InChI is InChI=1S/C20H27N3O3.C20H26N2O.C13H20.C12H23N.C11H16O.C7H12O.C6H13NO/c21-18(22)15-2-4-16(5-3-15)19(26)23-11-1-8-20(13-23)9-6-14(7-10-20)12-17(24)25;1-2-16-8-11-20(12-9-16)10-3-13-22(15-20)19(23)18-6-4-17(14-21)5-7-18;1-2-12-6-10-13(11-7-12)8-4-3-5-9-13;1-2-11-4-7-12(8-5-11)6-3-9-13-10-12;12-10-4-8-11(9-5-10)6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;8-5-6-2-1-3-7-4-6/h2-5,14H,1,6-13H2,(H3,21,22)(H,24,25);4-7,16H,2-3,8-13,15H2,1H3;2,6,10H,3-5,7-9,11H2,1H3;11,13H,2-10H2,1H3;4,8H,1-3,5-7,9H2;6-7H,1-5H2;6-8H,1-5H2/b;;12-2-;;;;.
What are the key properties of 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one?
2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one has a molecular weight of 1417.12 g/mol, XLogP of 19.03, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-2-azaspiro[5.5]undecane;4-(9-ethyl-2-azaspiro[5.5]undecane-2-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;piperidin-3-ylmethanol;spiro[5.5]undec-4-en-3-one is sourced from PubChem (CID 158059193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).