13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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

C64H70F2N6O4 — CID 143830863

IUPAC13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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
SMILESO=C(O)c1ccc2c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5cccc6c(CN7CCCC(F)C7)cn4c56)CC3)c3n(c2c1)CCCn1cc(CN2CCC(F)CC2)c2cccc-3c21
InChIInChI=1S/C64H70F2N6O4/c65-46-23-29-67(30-24-46)34-44-36-69-27-7-28-70-55-32-42(63(73)74)19-21-50(55)58(61(70)52-13-4-11-48(44)59(52)69)41-17-15-39(16-18-41)54-25-31-71-56-33-43(64(75)76)20-22-51(56)57(40-8-2-1-3-9-40)62(71)53-14-5-12-49-45(37-72(54)60(49)53)35-68-26-6-10-47(66)38-68/h4-5,11-14,19-22,32-33,36-37,39-41,46-47,54H,1-3,6-10,15-18,23-31,34-35,38H2,(H,73,74)(H,75,76)
InChIKeyQUNVPGLKLJLARI-UHFFFAOYSA-N
MW1025.30 g/mol
LogP14.47
Rot. Bonds9

About 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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

13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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 (PubChem CID 143830863) has the molecular formula C64H70F2N6O4 and a molecular weight of 1025.30 g/mol. Its IUPAC name is 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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.

Molecular Properties

Compound Name13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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
PubChem CID143830863
Molecular FormulaC64H70F2N6O4
Molecular Weight1025.30 g/mol
Exact Mass1024.54
IUPAC Name13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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
SMILESO=C(O)c1ccc2c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5cccc6c(CN7CCCC(F)C7)cn4c56)CC3)c3n(c2c1)CCCn1cc(CN2CCC(F)CC2)c2cccc-3c21
InChIInChI=1S/C64H70F2N6O4/c65-46-23-29-67(30-24-46)34-44-36-69-27-7-28-70-55-32-42(63(73)74)19-21-50(55)58(61(70)52-13-4-11-48(44)59(52)69)41-17-15-39(16-18-41)54-25-31-71-56-33-43(64(75)76)20-22-51(56)57(40-8-2-1-3-9-40)62(71)53-14-5-12-49-45(37-72(54)60(49)53)35-68-26-6-10-47(66)38-68/h4-5,11-14,19-22,32-33,36-37,39-41,46-47,54H,1-3,6-10,15-18,23-31,34-35,38H2,(H,73,74)(H,75,76)
InChIKeyQUNVPGLKLJLARI-UHFFFAOYSA-N
XLogP14.47
TPSA100.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.30
LogP ≤ 514.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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 with MolForge

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Related Compounds

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3-[[6-[1-[(4-Phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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3-Cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid
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3-[[6-[1-[[4-(2-Fluorophenyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 129901093
3-Cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11489349
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
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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

Frequently Asked Questions

What is the IUPAC name of 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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?
The IUPAC name of 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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 143830863) is 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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.
What is the SMILES notation for 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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?
The canonical SMILES for 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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 is O=C(O)c1ccc2c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5cccc6c(CN7CCCC(F)C7)cn4c56)CC3)c3n(c2c1)CCCn1cc(CN2CCC(F)CC2)c2cccc-3c21.
What is the InChIKey of 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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?
The InChIKey is QUNVPGLKLJLARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H70F2N6O4/c65-46-23-29-67(30-24-46)34-44-36-69-27-7-28-70-55-32-42(63(73)74)19-21-50(55)58(61(70)52-13-4-11-48(44)59(52)69)41-17-15-39(16-18-41)54-25-31-71-56-33-43(64(75)76)20-22-51(56)57(40-8-2-1-3-9-40)62(71)53-14-5-12-49-45(37-72(54)60(49)53)35-68-26-6-10-47(66)38-68/h4-5,11-14,19-22,32-33,36-37,39-41,46-47,54H,1-3,6-10,15-18,23-31,34-35,38H2,(H,73,74)(H,75,76).
What are the key properties of 13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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?
13-[4-[7-carboxy-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-octaen-3-yl]cyclohexyl]-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 has a molecular weight of 1025.30 g/mol, XLogP of 14.47, 9 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-[(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-octaen-3-yl]cyclohexyl]-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 is sourced from PubChem (CID 143830863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).