13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid

C22H24N4O6 — CID 162656503

IUPAC13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOCCOc2cc(ccc2C(=O)O)-c2cnn3ccc1nc23
InChIInChI=1S/C22H24N4O6/c1-22(2,3)32-21(29)25-8-9-30-10-11-31-17-12-14(4-5-15(17)20(27)28)16-13-23-26-7-6-18(25)24-19(16)26/h4-7,12-13H,8-11H2,1-3H3,(H,27,28)
InChIKeyPZILEJGYWZTBCD-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.24
Rot. Bonds1

About 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid

13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid (PubChem CID 162656503) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
PubChem CID162656503
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOCCOc2cc(ccc2C(=O)O)-c2cnn3ccc1nc23
InChIInChI=1S/C22H24N4O6/c1-22(2,3)32-21(29)25-8-9-30-10-11-31-17-12-14(4-5-15(17)20(27)28)16-13-23-26-7-6-18(25)24-19(16)26/h4-7,12-13H,8-11H2,1-3H3,(H,27,28)
InChIKeyPZILEJGYWZTBCD-UHFFFAOYSA-N
XLogP3.24
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
CID 136932878
2-Hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
CID 146672969
N-benzyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 162423124
N-tert-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 162623416
N-[(1S)-1-pyridin-4-ylethyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 168284551
N-(1-phenylethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 168286625
Methyl 4-[5-[Boc[2-(2-hydroxyethoxy)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzoate
CID 117635029
6-(4-Carboxy-3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600402
8-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 168279877
4-[(3-Methoxyphenyl)methyl]-8-pyrazolo[1,5-a]pyrimidin-6-yl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 168297816
13-O-tert-butyl 5-O-methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5,13-dicarboxylate
CID 117635030
Methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate
CID 162660870

Frequently Asked Questions

What is the IUPAC name of 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid?
The IUPAC name of 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid (CID 162656503) is 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid.
What is the SMILES notation for 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid?
The canonical SMILES for 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid is CC(C)(C)OC(=O)N1CCOCCOc2cc(ccc2C(=O)O)-c2cnn3ccc1nc23.
What is the InChIKey of 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid?
The InChIKey is PZILEJGYWZTBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-22(2,3)32-21(29)25-8-9-30-10-11-31-17-12-14(4-5-15(17)20(27)28)16-13-23-26-7-6-18(25)24-19(16)26/h4-7,12-13H,8-11H2,1-3H3,(H,27,28).
What are the key properties of 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid?
13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2-methylpropan-2-yl)oxycarbonyl]-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid is sourced from PubChem (CID 162656503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).