12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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

C59H66N6O4 — CID 143830831

IUPAC12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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
SMILESCC(C)NCc1cn2c3c(cccc13)-c1c(C3CCC(C4Cn5cc(CN(C)C)c6cccc(c65)-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3ccc(C(=O)O)cc3n1CCC2
InChIInChI=1S/C59H66N6O4/c1-35(2)60-29-41-31-62-25-10-26-64-50-27-39(58(66)67)21-23-46(50)53(56(64)48-15-8-13-44(41)54(48)62)38-19-17-36(18-20-38)42-32-63-33-43(30-61(3)4)45-14-9-16-49(55(45)63)57-52(37-11-6-5-7-12-37)47-24-22-40(59(68)69)28-51(47)65(57)34-42/h8-9,13-16,21-24,27-28,31,33,35-38,42,60H,5-7,10-12,17-20,25-26,29-30,32,34H2,1-4H3,(H,66,67)(H,68,69)
InChIKeySHPVZSVDBSQYGR-UHFFFAOYSA-N
MW923.21 g/mol
LogP12.85
Rot. Bonds10

About 12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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 143830831) has the molecular formula C59H66N6O4 and a molecular weight of 923.21 g/mol. Its IUPAC name is 12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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 CID143830831
Molecular FormulaC59H66N6O4
Molecular Weight923.21 g/mol
Exact Mass922.51
IUPAC Name12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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
SMILESCC(C)NCc1cn2c3c(cccc13)-c1c(C3CCC(C4Cn5cc(CN(C)C)c6cccc(c65)-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3ccc(C(=O)O)cc3n1CCC2
InChIInChI=1S/C59H66N6O4/c1-35(2)60-29-41-31-62-25-10-26-64-50-27-39(58(66)67)21-23-46(50)53(56(64)48-15-8-13-44(41)54(48)62)38-19-17-36(18-20-38)42-32-63-33-43(30-61(3)4)45-14-9-16-49(55(45)63)57-52(37-11-6-5-7-12-37)47-24-22-40(59(68)69)28-51(47)65(57)34-42/h8-9,13-16,21-24,27-28,31,33,35-38,42,60H,5-7,10-12,17-20,25-26,29-30,32,34H2,1-4H3,(H,66,67)(H,68,69)
InChIKeySHPVZSVDBSQYGR-UHFFFAOYSA-N
XLogP12.85
TPSA109.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.21
LogP ≤ 512.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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 143830831) is 12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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 CC(C)NCc1cn2c3c(cccc13)-c1c(C3CCC(C4Cn5cc(CN(C)C)c6cccc(c65)-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3ccc(C(=O)O)cc3n1CCC2.
What is the InChIKey of 12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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 SHPVZSVDBSQYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N6O4/c1-35(2)60-29-41-31-62-25-10-26-64-50-27-39(58(66)67)21-23-46(50)53(56(64)48-15-8-13-44(41)54(48)62)38-19-17-36(18-20-38)42-32-63-33-43(30-61(3)4)45-14-9-16-49(55(45)63)57-52(37-11-6-5-7-12-37)47-24-22-40(59(68)69)28-51(47)65(57)34-42/h8-9,13-16,21-24,27-28,31,33,35-38,42,60H,5-7,10-12,17-20,25-26,29-30,32,34H2,1-4H3,(H,66,67)(H,68,69).
What are the key properties of 12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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 923.21 g/mol, XLogP of 12.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[7-carboxy-16-[(propan-2-ylamino)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-[(dimethylamino)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 143830831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).