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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine

C43H68N6O4 — CID 162831457

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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine
SMILESC=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCC(C(N/C(N)=N/C)N/C(N)=N/CCc2cccc(O)c2)C1
InChIInChI=1S/C43H68N6O4/c1-27-23-42(18-12-29(24-42)13-19-43(52)16-6-9-33(51)25-43)37-41(3,53-37)17-14-35-34(27)26-40(35,2)31-11-10-30(22-31)36(48-38(44)46-4)49-39(45)47-20-15-28-7-5-8-32(50)21-28/h5,7-8,21,29-31,33-37,50-52H,1,6,9-20,22-26H2,2-4H3,(H3,44,46,48)(H3,45,47,49)
InChIKeyQWOVBUUJUXHUGT-UHFFFAOYSA-N
MW733.06 g/mol
LogP5.89
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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine

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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine (PubChem CID 162831457) has the molecular formula C43H68N6O4 and a molecular weight of 733.06 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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine.

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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine
PubChem CID162831457
Molecular FormulaC43H68N6O4
Molecular Weight733.06 g/mol
Exact Mass732.53
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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine
SMILESC=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCC(C(N/C(N)=N/C)N/C(N)=N/CCc2cccc(O)c2)C1
InChIInChI=1S/C43H68N6O4/c1-27-23-42(18-12-29(24-42)13-19-43(52)16-6-9-33(51)25-43)37-41(3,53-37)17-14-35-34(27)26-40(35,2)31-11-10-30(22-31)36(48-38(44)46-4)49-39(45)47-20-15-28-7-5-8-32(50)21-28/h5,7-8,21,29-31,33-37,50-52H,1,6,9-20,22-26H2,2-4H3,(H3,44,46,48)(H3,45,47,49)
InChIKeyQWOVBUUJUXHUGT-UHFFFAOYSA-N
XLogP5.89
TPSA174.04 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 55.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine 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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine?
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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine (CID 162831457) 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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine.
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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine?
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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine 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/CCc2cccc(O)c2)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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine?
The InChIKey is QWOVBUUJUXHUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68N6O4/c1-27-23-42(18-12-29(24-42)13-19-43(52)16-6-9-33(51)25-43)37-41(3,53-37)17-14-35-34(27)26-40(35,2)31-11-10-30(22-31)36(48-38(44)46-4)49-39(45)47-20-15-28-7-5-8-32(50)21-28/h5,7-8,21,29-31,33-37,50-52H,1,6,9-20,22-26H2,2-4H3,(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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine?
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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine has a molecular weight of 733.06 g/mol, XLogP of 5.89, 10 rotatable bonds, 7 hydrogen bond donors, and 6 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'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine is sourced from PubChem (CID 162831457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).