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

C32H32N4O2 — CID 143615946

IUPAC3-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
SMILESCOc1ccc(-c2cc3c4c(ccc3[nH]2)-c2c(C3CCCCC3)c3ccc(C(N)=O)cc3n2CCN4)cc1
InChIInChI=1S/C32H32N4O2/c1-38-22-10-7-19(8-11-22)27-18-25-26(35-27)14-13-24-30(25)34-15-16-36-28-17-21(32(33)37)9-12-23(28)29(31(24)36)20-5-3-2-4-6-20/h7-14,17-18,20,34-35H,2-6,15-16H2,1H3,(H2,33,37)
InChIKeyZIQOMLLWUDVUOB-UHFFFAOYSA-N
MW504.63 g/mol
LogP7.04
Rot. Bonds4

About 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

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 (PubChem CID 143615946) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID143615946
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name3-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
SMILESCOc1ccc(-c2cc3c4c(ccc3[nH]2)-c2c(C3CCCCC3)c3ccc(C(N)=O)cc3n2CCN4)cc1
InChIInChI=1S/C32H32N4O2/c1-38-22-10-7-19(8-11-22)27-18-25-26(35-27)14-13-24-30(25)34-15-16-36-28-17-21(32(33)37)9-12-23(28)29(31(24)36)20-5-3-2-4-6-20/h7-14,17-18,20,34-35H,2-6,15-16H2,1H3,(H2,33,37)
InChIKeyZIQOMLLWUDVUOB-UHFFFAOYSA-N
XLogP7.04
TPSA85.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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-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
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-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[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 59664807
13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143589976
methyl 3-cyclopentyl-2-(4-methoxyphenyl)-1-methylindole-6-carboxylate
CID 59127758
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc3c4c(ccc3[nH]2)-c2c(C3CCCCC3)c3ccc(C(N)=O)cc3n2CCN4)cc1.
What is the InChIKey of 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?
The InChIKey is ZIQOMLLWUDVUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2/c1-38-22-10-7-19(8-11-22)27-18-25-26(35-27)14-13-24-30(25)34-15-16-36-28-17-21(32(33)37)9-12-23(28)29(31(24)36)20-5-3-2-4-6-20/h7-14,17-18,20,34-35H,2-6,15-16H2,1H3,(H2,33,37).
What are the key properties of 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?
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 has a molecular weight of 504.63 g/mol, XLogP of 7.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143615946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).