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

C33H41N7O3S — CID 157013499

IUPAC17-(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
SMILESCC(C)CCn1nc2c3c1CCC(C3)NC(=O)CCCN(C(=O)c1cc3c(-c4ccccc4)nn(C)c3s1)CCCNC2=O
InChIInChI=1S/C33H41N7O3S/c1-21(2)14-18-40-26-13-12-23-19-24(26)30(37-40)31(42)34-15-8-17-39(16-7-11-28(41)35-23)32(43)27-20-25-29(22-9-5-4-6-10-22)36-38(3)33(25)44-27/h4-6,9-10,20-21,23H,7-8,11-19H2,1-3H3,(H,34,42)(H,35,41)
InChIKeyGNCDEYUOXGRNGX-UHFFFAOYSA-N
MW615.80 g/mol
LogP4.57
Rot. Bonds5

About 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

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 (PubChem CID 157013499) has the molecular formula C33H41N7O3S and a molecular weight of 615.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID157013499
Molecular FormulaC33H41N7O3S
Molecular Weight615.80 g/mol
Exact Mass615.30
IUPAC Name17-(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
SMILESCC(C)CCn1nc2c3c1CCC(C3)NC(=O)CCCN(C(=O)c1cc3c(-c4ccccc4)nn(C)c3s1)CCCNC2=O
InChIInChI=1S/C33H41N7O3S/c1-21(2)14-18-40-26-13-12-23-19-24(26)30(37-40)31(42)34-15-8-17-39(16-7-11-28(41)35-23)32(43)27-20-25-29(22-9-5-4-6-10-22)36-38(3)33(25)44-27/h4-6,9-10,20-21,23H,7-8,11-19H2,1-3H3,(H,34,42)(H,35,41)
InChIKeyGNCDEYUOXGRNGX-UHFFFAOYSA-N
XLogP4.57
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.80
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157011128
(3aS,6aS)-5-(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146039206
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
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
[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 20856255
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCn1nc2c3c1CCC(C3)NC(=O)CCCN(C(=O)c1cc3c(-c4ccccc4)nn(C)c3s1)CCCNC2=O.
What is the InChIKey of 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?
The InChIKey is GNCDEYUOXGRNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3S/c1-21(2)14-18-40-26-13-12-23-19-24(26)30(37-40)31(42)34-15-8-17-39(16-7-11-28(41)35-23)32(43)27-20-25-29(22-9-5-4-6-10-22)36-38(3)33(25)44-27/h4-6,9-10,20-21,23H,7-8,11-19H2,1-3H3,(H,34,42)(H,35,41).
What are the key properties of 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?
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 has a molecular weight of 615.80 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157013499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).