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

C30H39N5O4 — CID 155499390

IUPAC12,17-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
SMILESCc1cc(C)c2c(CC(=O)N3CCCNC(=O)c4nn(C)c5c4CC(CC5)N(C)C(=O)CCC3)coc2c1C
InChIInChI=1S/C30H39N5O4/c1-18-14-19(2)27-21(17-39-29(27)20(18)3)15-26(37)35-12-6-8-25(36)33(4)22-9-10-24-23(16-22)28(32-34(24)5)30(38)31-11-7-13-35/h14,17,22H,6-13,15-16H2,1-5H3,(H,31,38)
InChIKeyOHNOPWURQQDUJQ-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.39
Rot. Bonds2

About 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

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 (PubChem CID 155499390) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,17-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
PubChem CID155499390
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name12,17-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
SMILESCc1cc(C)c2c(CC(=O)N3CCCNC(=O)c4nn(C)c5c4CC(CC5)N(C)C(=O)CCC3)coc2c1C
InChIInChI=1S/C30H39N5O4/c1-18-14-19(2)27-21(17-39-29(27)20(18)3)15-26(37)35-12-6-8-25(36)33(4)22-9-10-24-23(16-22)28(32-34(24)5)30(38)31-11-7-13-35/h14,17,22H,6-13,15-16H2,1-5H3,(H,31,38)
InChIKeyOHNOPWURQQDUJQ-UHFFFAOYSA-N
XLogP3.39
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(4-phenoxybutanoyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155503442
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-(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-[[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
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
7-[(6-chloro-2H-chromen-3-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 155918357
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
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
(5S)-9-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95727090
1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
CID 119062576
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(CC(=O)N3CCCNC(=O)c4nn(C)c5c4CC(CC5)N(C)C(=O)CCC3)coc2c1C.
What is the InChIKey of 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?
The InChIKey is OHNOPWURQQDUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-18-14-19(2)27-21(17-39-29(27)20(18)3)15-26(37)35-12-6-8-25(36)33(4)22-9-10-24-23(16-22)28(32-34(24)5)30(38)31-11-7-13-35/h14,17,22H,6-13,15-16H2,1-5H3,(H,31,38).
What are the key properties of 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?
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 has a molecular weight of 533.67 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155499390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).