3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid

C60H66N6O4 — CID 143830788

IUPAC3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid
SMILESCN(C)Cc1cn2c3c(cccc13)-c1c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5cccc6c(CN7CCC7)cn4c56)CC3)c3ccc(C(=O)O)cc3n1CCCC2
InChIInChI=1S/C60H66N6O4/c1-61(2)33-42-35-63-28-6-7-29-64-51-31-40(59(67)68)21-23-46(51)54(57(64)48-15-8-13-44(42)55(48)63)39-19-17-37(18-20-39)50-25-30-65-52-32-41(60(69)70)22-24-47(52)53(38-11-4-3-5-12-38)58(65)49-16-9-14-45-43(34-62-26-10-27-62)36-66(50)56(45)49/h8-9,13-16,21-24,31-32,35-39,50H,3-7,10-12,17-20,25-30,33-34H2,1-2H3,(H,67,68)(H,69,70)
InChIKeyGLELOHWKRCWKOQ-UHFFFAOYSA-N
MW935.23 g/mol
LogP13.26
Rot. Bonds9

About 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid

3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid (PubChem CID 143830788) has the molecular formula C60H66N6O4 and a molecular weight of 935.23 g/mol. Its IUPAC name is 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid.

Molecular Properties

Compound Name3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid
PubChem CID143830788
Molecular FormulaC60H66N6O4
Molecular Weight935.23 g/mol
Exact Mass934.51
IUPAC Name3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid
SMILESCN(C)Cc1cn2c3c(cccc13)-c1c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5cccc6c(CN7CCC7)cn4c56)CC3)c3ccc(C(=O)O)cc3n1CCCC2
InChIInChI=1S/C60H66N6O4/c1-61(2)33-42-35-63-28-6-7-29-64-51-31-40(59(67)68)21-23-46(51)54(57(64)48-15-8-13-44(42)55(48)63)39-19-17-37(18-20-39)50-25-30-65-52-32-41(60(69)70)22-24-47(52)53(38-11-4-3-5-12-38)58(65)49-16-9-14-45-43(34-62-26-10-27-62)36-66(50)56(45)49/h8-9,13-16,21-24,31-32,35-39,50H,3-7,10-12,17-20,25-30,33-34H2,1-2H3,(H,67,68)(H,69,70)
InChIKeyGLELOHWKRCWKOQ-UHFFFAOYSA-N
XLogP13.26
TPSA100.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.23
LogP ≤ 513.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid?
The IUPAC name of 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid (CID 143830788) is 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid.
What is the SMILES notation for 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid?
The canonical SMILES for 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid is CN(C)Cc1cn2c3c(cccc13)-c1c(C3CCC(C4CCn5c(c(C6CCCCC6)c6ccc(C(=O)O)cc65)-c5cccc6c(CN7CCC7)cn4c56)CC3)c3ccc(C(=O)O)cc3n1CCCC2.
What is the InChIKey of 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid?
The InChIKey is GLELOHWKRCWKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66N6O4/c1-61(2)33-42-35-63-28-6-7-29-64-51-31-40(59(67)68)21-23-46(51)54(57(64)48-15-8-13-44(42)55(48)63)39-19-17-37(18-20-39)50-25-30-65-52-32-41(60(69)70)22-24-47(52)53(38-11-4-3-5-12-38)58(65)49-16-9-14-45-43(34-62-26-10-27-62)36-66(50)56(45)49/h8-9,13-16,21-24,31-32,35-39,50H,3-7,10-12,17-20,25-30,33-34H2,1-2H3,(H,67,68)(H,69,70).
What are the key properties of 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid?
3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid has a molecular weight of 935.23 g/mol, XLogP of 13.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[16-(azetidin-1-ylmethyl)-7-carboxy-3-cyclohexyl-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-13-yl]cyclohexyl]-17-[(dimethylamino)methyl]-10,15-diazapentacyclo[13.6.1.02,10.04,9.018,22]docosa-1(21),2,4(9),5,7,16,18(22),19-octaene-7-carboxylic acid is sourced from PubChem (CID 143830788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).