3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide

C33H32N4O3S — CID 143615783

IUPAC3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide
SMILESCOc1ccc(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3sc(C(N)=O)cc3n2CC(C(N)=O)C4)cc1
InChIInChI=1S/C33H32N4O3S/c1-40-21-9-7-18(8-10-21)25-13-11-22-24-15-20(32(34)38)17-37-27-16-28(33(35)39)41-31(27)29(19-5-3-2-4-6-19)30(37)23(24)12-14-26(22)36-25/h7-14,16,19-20H,2-6,15,17H2,1H3,(H2,34,38)(H2,35,39)
InChIKeySICMMLJMTGCRPU-UHFFFAOYSA-N
MW564.71 g/mol
LogP6.40
Rot. Bonds5

About 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide

3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide (PubChem CID 143615783) has the molecular formula C33H32N4O3S and a molecular weight of 564.71 g/mol. Its IUPAC name is 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide.

Molecular Properties

Compound Name3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide
PubChem CID143615783
Molecular FormulaC33H32N4O3S
Molecular Weight564.71 g/mol
Exact Mass564.22
IUPAC Name3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide
SMILESCOc1ccc(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3sc(C(N)=O)cc3n2CC(C(N)=O)C4)cc1
InChIInChI=1S/C33H32N4O3S/c1-40-21-9-7-18(8-10-21)25-13-11-22-24-15-20(32(34)38)17-37-27-16-28(33(35)39)41-31(27)29(19-5-3-2-4-6-19)30(37)23(24)12-14-26(22)36-25/h7-14,16,19-20H,2-6,15,17H2,1H3,(H2,34,38)(H2,35,39)
InChIKeySICMMLJMTGCRPU-UHFFFAOYSA-N
XLogP6.40
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide with MolForge

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Related Compounds

N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide
CID 59665005
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 17-cyclohexyl-5-methoxy-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679105
3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
CID 25270219
5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 69224965
13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 143923203
5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031909
4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11477599
4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11408757
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
17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid
CID 25268840
6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031357

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide?
The IUPAC name of 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide (CID 143615783) is 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide.
What is the SMILES notation for 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide?
The canonical SMILES for 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide is COc1ccc(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3sc(C(N)=O)cc3n2CC(C(N)=O)C4)cc1.
What is the InChIKey of 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide?
The InChIKey is SICMMLJMTGCRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3S/c1-40-21-9-7-18(8-10-21)25-13-11-22-24-15-20(32(34)38)17-37-27-16-28(33(35)39)41-31(27)29(19-5-3-2-4-6-19)30(37)23(24)12-14-26(22)36-25/h7-14,16,19-20H,2-6,15,17H2,1H3,(H2,34,38)(H2,35,39).
What are the key properties of 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide?
3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide has a molecular weight of 564.71 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide is sourced from PubChem (CID 143615783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).