7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

C31H41N7O4 — CID 157011151

IUPAC7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCOc1ccccc1-n1cc(C(=O)N2CCCNC(=O)c3nn(CCC(C)C)c4c3CC(CC4)NC(=O)CCC2)cn1
InChIInChI=1S/C31H41N7O4/c1-21(2)13-17-37-25-12-11-23-18-24(25)29(35-37)30(40)32-14-7-16-36(15-6-10-28(39)34-23)31(41)22-19-33-38(20-22)26-8-4-5-9-27(26)42-3/h4-5,8-9,19-21,23H,6-7,10-18H2,1-3H3,(H,32,40)(H,34,39)
InChIKeyAEOIJBAWDVGSGG-UHFFFAOYSA-N
MW575.71 g/mol
LogP3.15
Rot. Bonds6

About 7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (PubChem CID 157011151) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is 7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(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-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
PubChem CID157011151
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Name7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCOc1ccccc1-n1cc(C(=O)N2CCCNC(=O)c3nn(CCC(C)C)c4c3CC(CC4)NC(=O)CCC2)cn1
InChIInChI=1S/C31H41N7O4/c1-21(2)13-17-37-25-12-11-23-18-24(25)29(35-37)30(40)32-14-7-16-36(15-6-10-28(39)34-23)31(41)22-19-33-38(20-22)26-8-4-5-9-27(26)42-3/h4-5,8-9,19-21,23H,6-7,10-18H2,1-3H3,(H,32,40)(H,34,39)
InChIKeyAEOIJBAWDVGSGG-UHFFFAOYSA-N
XLogP3.15
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(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

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
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
17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157015363
17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157011619
[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 96575104
[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 95885542
[1-(2-methoxyphenyl)pyrazol-4-yl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70784414
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
[(3R)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 97280069
[1-(2-methoxyphenyl)pyrazol-4-yl]-[4-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 70786049
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
[1-(2-methoxyphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 131948490

Frequently Asked Questions

What is the IUPAC name of 7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(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-[1-(2-methoxyphenyl)pyrazole-4-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 157011151) is 7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(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-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(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-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is COc1ccccc1-n1cc(C(=O)N2CCCNC(=O)c3nn(CCC(C)C)c4c3CC(CC4)NC(=O)CCC2)cn1.
What is the InChIKey of 7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(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 AEOIJBAWDVGSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-21(2)13-17-37-25-12-11-23-18-24(25)29(35-37)30(40)32-14-7-16-36(15-6-10-28(39)34-23)31(41)22-19-33-38(20-22)26-8-4-5-9-27(26)42-3/h4-5,8-9,19-21,23H,6-7,10-18H2,1-3H3,(H,32,40)(H,34,39).
What are the key properties of 7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(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 575.71 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(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 157011151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).