22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

C32H22N6O2 — CID 20587585

IUPAC22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
SMILESNc1cccc2cc(-c3ccc4c(n3)-c3nc5nc6c(cc5cc3CC4)CCc3ccc(C(=O)O)nc3-6)ncc12
InChIInChI=1S/C32H22N6O2/c33-23-3-1-2-18-14-26(34-15-22(18)23)24-10-8-16-4-6-19-12-21-13-20-7-5-17-9-11-25(32(39)40)36-28(17)30(20)38-31(21)37-29(19)27(16)35-24/h1-3,8-15H,4-7,33H2,(H,39,40)
InChIKeyZRHWZZWINGHOBA-UHFFFAOYSA-N
MW522.57 g/mol
LogP5.45
Rot. Bonds2

About 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (PubChem CID 20587585) has the molecular formula C32H22N6O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.

Molecular Properties

Compound Name22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
PubChem CID20587585
Molecular FormulaC32H22N6O2
Molecular Weight522.57 g/mol
Exact Mass522.18
IUPAC Name22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
SMILESNc1cccc2cc(-c3ccc4c(n3)-c3nc5nc6c(cc5cc3CC4)CCc3ccc(C(=O)O)nc3-6)ncc12
InChIInChI=1S/C32H22N6O2/c33-23-3-1-2-18-14-26(34-15-22(18)23)24-10-8-16-4-6-19-12-21-13-20-7-5-17-9-11-25(32(39)40)36-28(17)30(20)38-31(21)37-29(19)27(16)35-24/h1-3,8-15H,4-7,33H2,(H,39,40)
InChIKeyZRHWZZWINGHOBA-UHFFFAOYSA-N
XLogP5.45
TPSA127.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid with MolForge

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320899
3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323575
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157
5-Anilinobenzo[c][2,7]naphthyridine-8-carboxylic acid
CID 50942634
5-Anilinobenzo[h][1,6]naphthyridine-8-carboxylic acid
CID 50942725
3-(Methylamino)-5-(phenylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57500641

Frequently Asked Questions

What is the IUPAC name of 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The IUPAC name of 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (CID 20587585) is 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.
What is the SMILES notation for 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The canonical SMILES for 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is Nc1cccc2cc(-c3ccc4c(n3)-c3nc5nc6c(cc5cc3CC4)CCc3ccc(C(=O)O)nc3-6)ncc12.
What is the InChIKey of 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The InChIKey is ZRHWZZWINGHOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N6O2/c33-23-3-1-2-18-14-26(34-15-22(18)23)24-10-8-16-4-6-19-12-21-13-20-7-5-17-9-11-25(32(39)40)36-28(17)30(20)38-31(21)37-29(19)27(16)35-24/h1-3,8-15H,4-7,33H2,(H,39,40).
What are the key properties of 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid has a molecular weight of 522.57 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(8-aminoisoquinolin-3-yl)-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is sourced from PubChem (CID 20587585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).