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

C27H40N6O5 — CID 154819847

IUPAC7-[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
SMILESCc1onc(C(=O)N2CCCNC(=O)c3nn(C)c4c3CC(CC4)N(CCC(C)C)C(=O)CCC2)c1CO
InChIInChI=1S/C27H40N6O5/c1-17(2)10-14-33-19-8-9-22-20(15-19)24(29-31(22)4)26(36)28-11-6-13-32(12-5-7-23(33)35)27(37)25-21(16-34)18(3)38-30-25/h17,19,34H,5-16H2,1-4H3,(H,28,36)
InChIKeyNAMRVWACXUUCEP-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.00
Rot. Bonds5

About 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

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 (PubChem CID 154819847) has the molecular formula C27H40N6O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID154819847
Molecular FormulaC27H40N6O5
Molecular Weight528.65 g/mol
Exact Mass528.31
IUPAC Name7-[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
SMILESCc1onc(C(=O)N2CCCNC(=O)c3nn(C)c4c3CC(CC4)N(CCC(C)C)C(=O)CCC2)c1CO
InChIInChI=1S/C27H40N6O5/c1-17(2)10-14-33-19-8-9-22-20(15-19)24(29-31(22)4)26(36)28-11-6-13-32(12-5-7-23(33)35)27(37)25-21(16-34)18(3)38-30-25/h17,19,34H,5-16H2,1-4H3,(H,28,36)
InChIKeyNAMRVWACXUUCEP-UHFFFAOYSA-N
XLogP2.00
TPSA133.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

10-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
CID 154823903
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
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
7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157013013
10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
CID 155913759
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
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
10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
CID 154816081
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
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
17-(3-methylbutyl)-7-(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157013499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1onc(C(=O)N2CCCNC(=O)c3nn(C)c4c3CC(CC4)N(CCC(C)C)C(=O)CCC2)c1CO.
What is the InChIKey of 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?
The InChIKey is NAMRVWACXUUCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5/c1-17(2)10-14-33-19-8-9-22-20(15-19)24(29-31(22)4)26(36)28-11-6-13-32(12-5-7-23(33)35)27(37)25-21(16-34)18(3)38-30-25/h17,19,34H,5-16H2,1-4H3,(H,28,36).
What are the key properties of 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?
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 has a molecular weight of 528.65 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154819847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).