14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione

C30H41N9O4 — CID 155507486

IUPAC14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
SMILESCC(C)CN1CC(=O)N(C)C2CCc3c(c(nn3C)C(=O)NCCN(C(=O)c3cnc4cnn(C)c4c3)CCCC1=O)C2
InChIInChI=1S/C30H41N9O4/c1-19(2)17-39-18-27(41)35(3)21-8-9-24-22(14-21)28(34-37(24)5)29(42)31-10-12-38(11-6-7-26(39)40)30(43)20-13-25-23(32-15-20)16-33-36(25)4/h13,15-16,19,21H,6-12,14,17-18H2,1-5H3,(H,31,42)
InChIKeyAEFGSVQMMPJIOU-UHFFFAOYSA-N
MW591.72 g/mol
LogP1.17
Rot. Bonds3

About 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione

14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione (PubChem CID 155507486) has the molecular formula C30H41N9O4 and a molecular weight of 591.72 g/mol. Its IUPAC name is 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione.

Molecular Properties

Compound Name14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
PubChem CID155507486
Molecular FormulaC30H41N9O4
Molecular Weight591.72 g/mol
Exact Mass591.33
IUPAC Name14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
SMILESCC(C)CN1CC(=O)N(C)C2CCc3c(c(nn3C)C(=O)NCCN(C(=O)c3cnc4cnn(C)c4c3)CCCC1=O)C2
InChIInChI=1S/C30H41N9O4/c1-19(2)17-39-18-27(41)35(3)21-8-9-24-22(14-21)28(34-37(24)5)29(42)31-10-12-38(11-6-7-26(39)40)30(43)20-13-25-23(32-15-20)16-33-36(25)4/h13,15-16,19,21H,6-12,14,17-18H2,1-5H3,(H,31,42)
InChIKeyAEFGSVQMMPJIOU-UHFFFAOYSA-N
XLogP1.17
TPSA138.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.72
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione with MolForge

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Related Compounds

14,19-dimethyl-11-(2-methylpropyl)-6-(pyridine-4-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
CID 155497612
12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155501786
12,17-dimethyl-7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155499390
12,17-dimethyl-7-(4-phenoxybutanoyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155503442
19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
CID 155499343
12,17-dimethyl-7-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155909991
7-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155501899
7-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-17-methyl-12-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 154819847
7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione
CID 155500090
6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride
CID 155939988
7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155504095
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 157016172

Frequently Asked Questions

What is the IUPAC name of 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione?
The IUPAC name of 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione (CID 155507486) is 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione.
What is the SMILES notation for 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione?
The canonical SMILES for 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione is CC(C)CN1CC(=O)N(C)C2CCc3c(c(nn3C)C(=O)NCCN(C(=O)c3cnc4cnn(C)c4c3)CCCC1=O)C2.
What is the InChIKey of 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione?
The InChIKey is AEFGSVQMMPJIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O4/c1-19(2)17-39-18-27(41)35(3)21-8-9-24-22(14-21)28(34-37(24)5)29(42)31-10-12-38(11-6-7-26(39)40)30(43)20-13-25-23(32-15-20)16-33-36(25)4/h13,15-16,19,21H,6-12,14,17-18H2,1-5H3,(H,31,42).
What are the key properties of 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione?
14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione has a molecular weight of 591.72 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione is sourced from PubChem (CID 155507486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).