13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid

C60H65FN6O4 — CID 143830868

IUPAC13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
SMILESCN(C)c1cn2c3c(cccc13)-c1c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5cccc6c(CN7CCC(F)CC7)cn4c56)CC3)c3ccc(C(=O)O)cc3n1CCC2
InChIInChI=1S/C60H65FN6O4/c1-62(2)52-35-64-26-8-27-65-50-31-39(59(68)69)19-21-44(50)54(57(65)47-13-7-12-46(52)55(47)64)38-17-15-36(16-18-38)49-25-30-66-51-32-40(60(70)71)20-22-45(51)53(37-9-4-3-5-10-37)58(66)48-14-6-11-43-41(34-67(49)56(43)48)33-63-28-23-42(61)24-29-63/h6-7,11-14,19-22,31-32,34-38,42,49H,3-5,8-10,15-18,23-30,33H2,1-2H3,(H,68,69)(H,70,71)
InChIKeyFAXOBEQDXRMKBG-UHFFFAOYSA-N
MW953.22 g/mol
LogP13.61
Rot. Bonds8

About 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid

13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid (PubChem CID 143830868) has the molecular formula C60H65FN6O4 and a molecular weight of 953.22 g/mol. Its IUPAC name is 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid.

Molecular Properties

Compound Name13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
PubChem CID143830868
Molecular FormulaC60H65FN6O4
Molecular Weight953.22 g/mol
Exact Mass952.51
IUPAC Name13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
SMILESCN(C)c1cn2c3c(cccc13)-c1c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5cccc6c(CN7CCC(F)CC7)cn4c56)CC3)c3ccc(C(=O)O)cc3n1CCC2
InChIInChI=1S/C60H65FN6O4/c1-62(2)52-35-64-26-8-27-65-50-31-39(59(68)69)19-21-44(50)54(57(65)47-13-7-12-46(52)55(47)64)38-17-15-36(16-18-38)49-25-30-66-51-32-40(60(70)71)20-22-45(51)53(37-9-4-3-5-10-37)58(66)48-14-6-11-43-41(34-67(49)56(43)48)33-63-28-23-42(61)24-29-63/h6-7,11-14,19-22,31-32,34-38,42,49H,3-5,8-10,15-18,23-30,33H2,1-2H3,(H,68,69)(H,70,71)
InChIKeyFAXOBEQDXRMKBG-UHFFFAOYSA-N
XLogP13.61
TPSA100.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.22
LogP ≤ 513.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid with MolForge

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Related Compounds

3-(2-Fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid
CID 25269887
3-cyclohexyl-16-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44179928
3-Cyclohexyl-16-[(4,4-difluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44179929
3-(2,2-Difluorocyclohexyl)-16-[2-(dimethylamino)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44180188
3-Cyclohexyl-16-[(3-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44180309
16-[2-(Azetidin-1-yl)ethyl]-3-(2-fluorocyclohexyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44180425
3-Cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44180537
3-Cyclohexyl-16-[2-(dimethylamino)-1,1-difluoroethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44180762
3-Cyclohexyl-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44180871
3-Cyclohexyl-16-(diethylaminomethyl)-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 57811752
3-Cyclohexyl-19-fluoro-16-(piperidin-1-ylmethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 57811769
3-Cyclohexyl-19-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 57811771

Frequently Asked Questions

What is the IUPAC name of 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?
The IUPAC name of 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid (CID 143830868) is 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid.
What is the SMILES notation for 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?
The canonical SMILES for 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid is CN(C)c1cn2c3c(cccc13)-c1c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5cccc6c(CN7CCC(F)CC7)cn4c56)CC3)c3ccc(C(=O)O)cc3n1CCC2.
What is the InChIKey of 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?
The InChIKey is FAXOBEQDXRMKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65FN6O4/c1-62(2)52-35-64-26-8-27-65-50-31-39(59(68)69)19-21-44(50)54(57(65)47-13-7-12-46(52)55(47)64)38-17-15-36(16-18-38)49-25-30-66-51-32-40(60(70)71)20-22-45(51)53(37-9-4-3-5-10-37)58(66)48-14-6-11-43-41(34-67(49)56(43)48)33-63-28-23-42(61)24-29-63/h6-7,11-14,19-22,31-32,34-38,42,49H,3-5,8-10,15-18,23-30,33H2,1-2H3,(H,68,69)(H,70,71).
What are the key properties of 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?
13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid has a molecular weight of 953.22 g/mol, XLogP of 13.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[7-carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid is sourced from PubChem (CID 143830868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).