12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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

C61H66N6O4 — CID 143830867

IUPAC12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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(C4Cn5cc(CNC6CC6)c6cccc(c65)-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3n(c2c1)CCCn1cc(CCN2CCC2)c2cccc-3c21
InChIInChI=1S/C61H66N6O4/c68-60(69)40-18-22-48-52(30-40)66-28-7-27-64-33-42(24-29-63-25-6-26-63)46-10-4-12-50(56(46)64)58(66)55(48)39-16-14-37(15-17-39)44-35-65-34-43(32-62-45-20-21-45)47-11-5-13-51(57(47)65)59-54(38-8-2-1-3-9-38)49-23-19-41(61(70)71)31-53(49)67(59)36-44/h4-5,10-13,18-19,22-23,30-31,33-34,37-39,44-45,62H,1-3,6-9,14-17,20-21,24-29,32,35-36H2,(H,68,69)(H,70,71)
InChIKeyKZHKOBRYYGBYLC-UHFFFAOYSA-N
MW947.24 g/mol
LogP12.79
Rot. Bonds11

About 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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

12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 143830867) has the molecular formula C61H66N6O4 and a molecular weight of 947.24 g/mol. Its IUPAC name is 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 Name12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 CID143830867
Molecular FormulaC61H66N6O4
Molecular Weight947.24 g/mol
Exact Mass946.51
IUPAC Name12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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(C4Cn5cc(CNC6CC6)c6cccc(c65)-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3n(c2c1)CCCn1cc(CCN2CCC2)c2cccc-3c21
InChIInChI=1S/C61H66N6O4/c68-60(69)40-18-22-48-52(30-40)66-28-7-27-64-33-42(24-29-63-25-6-26-63)46-10-4-12-50(56(46)64)58(66)55(48)39-16-14-37(15-17-39)44-35-65-34-43(32-62-45-20-21-45)47-11-5-13-51(57(47)65)59-54(38-8-2-1-3-9-38)49-23-19-41(61(70)71)31-53(49)67(59)36-44/h4-5,10-13,18-19,22-23,30-31,33-34,37-39,44-45,62H,1-3,6-9,14-17,20-21,24-29,32,35-36H2,(H,68,69)(H,70,71)
InChIKeyKZHKOBRYYGBYLC-UHFFFAOYSA-N
XLogP12.79
TPSA109.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.24
LogP ≤ 512.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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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Frequently Asked Questions

What is the IUPAC name of 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 143830867) is 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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(C4Cn5cc(CNC6CC6)c6cccc(c65)-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3n(c2c1)CCCn1cc(CCN2CCC2)c2cccc-3c21.
What is the InChIKey of 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 KZHKOBRYYGBYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66N6O4/c68-60(69)40-18-22-48-52(30-40)66-28-7-27-64-33-42(24-29-63-25-6-26-63)46-10-4-12-50(56(46)64)58(66)55(48)39-16-14-37(15-17-39)44-35-65-34-43(32-62-45-20-21-45)47-11-5-13-51(57(47)65)59-54(38-8-2-1-3-9-38)49-23-19-41(61(70)71)31-53(49)67(59)36-44/h4-5,10-13,18-19,22-23,30-31,33-34,37-39,44-45,62H,1-3,6-9,14-17,20-21,24-29,32,35-36H2,(H,68,69)(H,70,71).
What are the key properties of 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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?
12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 947.24 g/mol, XLogP of 12.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[16-[2-(azetidin-1-yl)ethyl]-7-carboxy-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-[(cyclopropylamino)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 143830867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).