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

C103H153N9O7 — CID 159546963

IUPAC2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one
SMILESC/C=C1/C=CC2(CCCCC2)CC1.CCC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.CCC1CCC2(CCNCC2)CC1.O=C1C=CC2(CCCCC2)CC1.O=CC1CCCCC1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C20H27N3O3.C20H29N3O.C20H26N2O.C13H20.C12H23N.C11H16O.C7H12O/c21-18(22)15-1-3-16(4-2-15)19(26)23-11-9-20(10-12-23)7-5-14(6-8-20)13-17(24)25;1-2-15-7-9-20(10-8-15)11-13-23(14-12-20)19(24)17-5-3-16(4-6-17)18(21)22;1-2-16-7-9-20(10-8-16)11-13-22(14-12-20)19(23)18-5-3-17(15-21)4-6-18;1-2-12-6-10-13(11-7-12)8-4-3-5-9-13;1-2-11-3-5-12(6-4-11)7-9-13-10-8-12;12-10-4-8-11(9-5-10)6-2-1-3-7-11;8-6-7-4-2-1-3-5-7/h1-4,14H,5-13H2,(H3,21,22)(H,24,25);3-6,15H,2,7-14H2,1H3,(H3,21,22);3-6,16H,2,7-14H2,1H3;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/b;;;12-2-;;;
InChIKeyMEXOOUGSXMRIRD-HQIBGNGHSA-N
MW1629.41 g/mol
LogP22.84
Rot. Bonds11

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

2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one (PubChem CID 159546963) has the molecular formula C103H153N9O7 and a molecular weight of 1629.41 g/mol. Its IUPAC name is 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one.

Molecular Properties

Compound Name2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one
PubChem CID159546963
Molecular FormulaC103H153N9O7
Molecular Weight1629.41 g/mol
Exact Mass1628.19
IUPAC Name2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one
SMILESC/C=C1/C=CC2(CCCCC2)CC1.CCC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.CCC1CCC2(CCNCC2)CC1.O=C1C=CC2(CCCCC2)CC1.O=CC1CCCCC1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C20H27N3O3.C20H29N3O.C20H26N2O.C13H20.C12H23N.C11H16O.C7H12O/c21-18(22)15-1-3-16(4-2-15)19(26)23-11-9-20(10-12-23)7-5-14(6-8-20)13-17(24)25;1-2-15-7-9-20(10-8-15)11-13-23(14-12-20)19(24)17-5-3-16(4-6-17)18(21)22;1-2-16-7-9-20(10-8-16)11-13-22(14-12-20)19(23)18-5-3-17(15-21)4-6-18;1-2-12-6-10-13(11-7-12)8-4-3-5-9-13;1-2-11-3-5-12(6-4-11)7-9-13-10-8-12;12-10-4-8-11(9-5-10)6-2-1-3-7-11;8-6-7-4-2-1-3-5-7/h1-4,14H,5-13H2,(H3,21,22)(H,24,25);3-6,15H,2,7-14H2,1H3,(H3,21,22);3-6,16H,2,7-14H2,1H3;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/b;;;12-2-;;;
InChIKeyMEXOOUGSXMRIRD-HQIBGNGHSA-N
XLogP22.84
TPSA267.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001629.41
LogP ≤ 522.84
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-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one?
The IUPAC name of 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one (CID 159546963) is 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one.
What is the SMILES notation for 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one?
The canonical SMILES for 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one is C/C=C1/C=CC2(CCCCC2)CC1.CCC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.CCC1CCC2(CCNCC2)CC1.O=C1C=CC2(CCCCC2)CC1.O=CC1CCCCC1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC)CC3)CC2)cc1.
What is the InChIKey of 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one?
The InChIKey is MEXOOUGSXMRIRD-HQIBGNGHSA-N. The full InChI is InChI=1S/C20H27N3O3.C20H29N3O.C20H26N2O.C13H20.C12H23N.C11H16O.C7H12O/c21-18(22)15-1-3-16(4-2-15)19(26)23-11-9-20(10-12-23)7-5-14(6-8-20)13-17(24)25;1-2-15-7-9-20(10-8-15)11-13-23(14-12-20)19(24)17-5-3-16(4-6-17)18(21)22;1-2-16-7-9-20(10-8-16)11-13-22(14-12-20)19(23)18-5-3-17(15-21)4-6-18;1-2-12-6-10-13(11-7-12)8-4-3-5-9-13;1-2-11-3-5-12(6-4-11)7-9-13-10-8-12;12-10-4-8-11(9-5-10)6-2-1-3-7-11;8-6-7-4-2-1-3-5-7/h1-4,14H,5-13H2,(H3,21,22)(H,24,25);3-6,15H,2,7-14H2,1H3,(H3,21,22);3-6,16H,2,7-14H2,1H3;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/b;;;12-2-;;;.
What are the key properties of 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one?
2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one has a molecular weight of 1629.41 g/mol, XLogP of 22.84, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;cyclohexanecarbaldehyde;9-ethyl-3-azaspiro[5.5]undecane;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzenecarboximidamide;4-(9-ethyl-3-azaspiro[5.5]undecane-3-carbonyl)benzonitrile;(3E)-3-ethylidenespiro[5.5]undec-4-ene;spiro[5.5]undec-4-en-3-one is sourced from PubChem (CID 159546963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).