1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine

C43H68N6O3 — CID 162836333

IUPAC1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine
SMILESC=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCC(C(N/C(N)=N/C)N/C(N)=N/CCc2ccccc2)C1
InChIInChI=1S/C43H68N6O3/c1-28-24-42(20-14-30(25-42)15-21-43(51)18-8-11-33(50)26-43)37-41(3,52-37)19-16-35-34(28)27-40(35,2)32-13-12-31(23-32)36(48-38(44)46-4)49-39(45)47-22-17-29-9-6-5-7-10-29/h5-7,9-10,30-37,50-51H,1,8,11-27H2,2-4H3,(H3,44,46,48)(H3,45,47,49)
InChIKeyYGTLQJGTDJNVKL-UHFFFAOYSA-N
MW717.06 g/mol
LogP6.18
Rot. Bonds10

About 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine

1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine (PubChem CID 162836333) has the molecular formula C43H68N6O3 and a molecular weight of 717.06 g/mol. Its IUPAC name is 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine
PubChem CID162836333
Molecular FormulaC43H68N6O3
Molecular Weight717.06 g/mol
Exact Mass716.54
IUPAC Name1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine
SMILESC=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCC(C(N/C(N)=N/C)N/C(N)=N/CCc2ccccc2)C1
InChIInChI=1S/C43H68N6O3/c1-28-24-42(20-14-30(25-42)15-21-43(51)18-8-11-33(50)26-43)37-41(3,52-37)19-16-35-34(28)27-40(35,2)32-13-12-31(23-32)36(48-38(44)46-4)49-39(45)47-22-17-29-9-6-5-7-10-29/h5-7,9-10,30-37,50-51H,1,8,11-27H2,2-4H3,(H3,44,46,48)(H3,45,47,49)
InChIKeyYGTLQJGTDJNVKL-UHFFFAOYSA-N
XLogP6.18
TPSA153.81 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.06
LogP ≤ 56.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine?
The IUPAC name of 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine (CID 162836333) is 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine is C=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCC(C(N/C(N)=N/C)N/C(N)=N/CCc2ccccc2)C1.
What is the InChIKey of 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine?
The InChIKey is YGTLQJGTDJNVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68N6O3/c1-28-24-42(20-14-30(25-42)15-21-43(51)18-8-11-33(50)26-43)37-41(3,52-37)19-16-35-34(28)27-40(35,2)32-13-12-31(23-32)36(48-38(44)46-4)49-39(45)47-22-17-29-9-6-5-7-10-29/h5-7,9-10,30-37,50-51H,1,8,11-27H2,2-4H3,(H3,44,46,48)(H3,45,47,49).
What are the key properties of 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine?
1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine has a molecular weight of 717.06 g/mol, XLogP of 6.18, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-(2-phenylethyl)guanidine is sourced from PubChem (CID 162836333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).