21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide

C36H44N6O3 — CID 70961239

IUPAC21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide
SMILESCNC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N(C)C)CN(Cc2cncn2C)CC1c1cc(OC)ccc1-3
InChIInChI=1S/C36H44N6O3/c1-37-34(43)24-11-13-28-31(15-24)42-21-36(35(44)39(2)3)20-41(18-25-17-38-22-40(25)4)19-30(36)29-16-26(45-5)12-14-27(29)33(42)32(28)23-9-7-6-8-10-23/h11-17,22-23,30H,6-10,18-21H2,1-5H3,(H,37,43)
InChIKeyQKYWRRNHACVXEW-UHFFFAOYSA-N
MW608.79 g/mol
LogP5.15
Rot. Bonds6

About 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide

21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide (PubChem CID 70961239) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide.

Molecular Properties

Compound Name21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide
PubChem CID70961239
Molecular FormulaC36H44N6O3
Molecular Weight608.79 g/mol
Exact Mass608.35
IUPAC Name21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide
SMILESCNC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N(C)C)CN(Cc2cncn2C)CC1c1cc(OC)ccc1-3
InChIInChI=1S/C36H44N6O3/c1-37-34(43)24-11-13-28-31(15-24)42-21-36(35(44)39(2)3)20-41(18-25-17-38-22-40(25)4)19-30(36)29-16-26(45-5)12-14-27(29)33(42)32(28)23-9-7-6-8-10-23/h11-17,22-23,30H,6-10,18-21H2,1-5H3,(H,37,43)
InChIKeyQKYWRRNHACVXEW-UHFFFAOYSA-N
XLogP5.15
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide?
The IUPAC name of 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide (CID 70961239) is 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide.
What is the SMILES notation for 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide?
The canonical SMILES for 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide is CNC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N(C)C)CN(Cc2cncn2C)CC1c1cc(OC)ccc1-3.
What is the InChIKey of 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide?
The InChIKey is QKYWRRNHACVXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-37-34(43)24-11-13-28-31(15-24)42-21-36(35(44)39(2)3)20-41(18-25-17-38-22-40(25)4)19-30(36)29-16-26(45-5)12-14-27(29)33(42)32(28)23-9-7-6-8-10-23/h11-17,22-23,30H,6-10,18-21H2,1-5H3,(H,37,43).
What are the key properties of 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide?
21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide has a molecular weight of 608.79 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-cyclohexyl-5-methoxy-12-N,12-N,17-N-trimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide is sourced from PubChem (CID 70961239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).