3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide

C34H38N4O — CID 143615835

IUPAC3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
SMILESC=C/C=C(C)\C=C(/CC)c1cc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(N)=O)cc2n1CCN3
InChIInChI=1S/C34H38N4O/c1-4-9-21(3)18-22(5-2)29-20-27-28(37-29)15-14-26-32(27)36-16-17-38-30-19-24(34(35)39)12-13-25(30)31(33(26)38)23-10-7-6-8-11-23/h4,9,12-15,18-20,23,36-37H,1,5-8,10-11,16-17H2,2-3H3,(H2,35,39)/b21-9-,22-18+
InChIKeyMMLJHFQRWPKGBT-CQOLPQQMSA-N
MW518.71 g/mol
LogP8.29
Rot. Bonds6

About 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide

3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide (PubChem CID 143615835) has the molecular formula C34H38N4O and a molecular weight of 518.71 g/mol. Its IUPAC name is 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
PubChem CID143615835
Molecular FormulaC34H38N4O
Molecular Weight518.71 g/mol
Exact Mass518.30
IUPAC Name3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
SMILESC=C/C=C(C)\C=C(/CC)c1cc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(N)=O)cc2n1CCN3
InChIInChI=1S/C34H38N4O/c1-4-9-21(3)18-22(5-2)29-20-27-28(37-29)15-14-26-32(27)36-16-17-38-30-19-24(34(35)39)12-13-25(30)31(33(26)38)23-10-7-6-8-11-23/h4,9,12-15,18-20,23,36-37H,1,5-8,10-11,16-17H2,2-3H3,(H2,35,39)/b21-9-,22-18+
InChIKeyMMLJHFQRWPKGBT-CQOLPQQMSA-N
XLogP8.29
TPSA75.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide with MolForge

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Related Compounds

3-cyclohexyl-17-(4-methoxyphenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
CID 143615946
3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
CID 143615913
3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 59664938
4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89299626
3-cyclohexyl-17-[(2Z,6Z)-8-methyl-4,5-dihydroazocin-7-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 143615842
3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide
CID 143615929
18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59665006
3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
CID 59664855
20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25266360
3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25269188
11-cyclohexyl-6-ethoxy-8-methoxy-6H-isoindolo[2,1-a]indole-3-carboxamide
CID 126714436
methyl 19-cyclohexyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699880

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide?
The IUPAC name of 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide (CID 143615835) is 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide.
What is the SMILES notation for 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide?
The canonical SMILES for 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide is C=C/C=C(C)\C=C(/CC)c1cc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(N)=O)cc2n1CCN3.
What is the InChIKey of 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide?
The InChIKey is MMLJHFQRWPKGBT-CQOLPQQMSA-N. The full InChI is InChI=1S/C34H38N4O/c1-4-9-21(3)18-22(5-2)29-20-27-28(37-29)15-14-26-32(27)36-16-17-38-30-19-24(34(35)39)12-13-25(30)31(33(26)38)23-10-7-6-8-11-23/h4,9,12-15,18-20,23,36-37H,1,5-8,10-11,16-17H2,2-3H3,(H2,35,39)/b21-9-,22-18+.
What are the key properties of 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide?
3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide has a molecular weight of 518.71 g/mol, XLogP of 8.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide is sourced from PubChem (CID 143615835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).