(1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione

C31H33N5O6S — CID 146117208

IUPAC(1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
SMILESCS(=O)(=O)c1ccc(CN2C[C@H]3C[C@H]2C(=O)N2CCN(C(=O)c4ccccc4)C[C@H]2COc2ncccc2C(=O)N3)cc1
InChIInChI=1S/C31H33N5O6S/c1-43(40,41)25-11-9-21(10-12-25)17-35-18-23-16-27(35)31(39)36-15-14-34(30(38)22-6-3-2-4-7-22)19-24(36)20-42-29-26(28(37)33-23)8-5-13-32-29/h2-13,23-24,27H,14-20H2,1H3,(H,33,37)/t23-,24+,27+/m1/s1
InChIKeySQCIHSHSMBMMFA-DXBVXKBHSA-N
MW603.70 g/mol
LogP1.60
Rot. Bonds4

About (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione

(1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione (PubChem CID 146117208) has the molecular formula C31H33N5O6S and a molecular weight of 603.70 g/mol. Its IUPAC name is (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione.

Molecular Properties

Compound Name(1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
PubChem CID146117208
Molecular FormulaC31H33N5O6S
Molecular Weight603.70 g/mol
Exact Mass603.22
IUPAC Name(1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
SMILESCS(=O)(=O)c1ccc(CN2C[C@H]3C[C@H]2C(=O)N2CCN(C(=O)c4ccccc4)C[C@H]2COc2ncccc2C(=O)N3)cc1
InChIInChI=1S/C31H33N5O6S/c1-43(40,41)25-11-9-21(10-12-25)17-35-18-23-16-27(35)31(39)36-15-14-34(30(38)22-6-3-2-4-7-22)19-24(36)20-42-29-26(28(37)33-23)8-5-13-32-29/h2-13,23-24,27H,14-20H2,1H3,(H,33,37)/t23-,24+,27+/m1/s1
InChIKeySQCIHSHSMBMMFA-DXBVXKBHSA-N
XLogP1.60
TPSA129.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione with MolForge

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Related Compounds

(1S,8S,19R)-6-benzoyl-21-(thiophen-2-ylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117203
(1S,8S,19R)-6-benzoyl-21-(cyclohexylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117191
(1S,8S,19R)-6-(2-methoxyacetyl)-21-(pyridin-3-ylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117226
(1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117214
(4R,8S,17S)-15-(2-fluorobenzoyl)-6-(3-methylbutyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117142
2-[(2S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 99937922
(4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117163
(4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117135
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
7-benzoyl-2-[(4-fluorophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162841153
1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506570
(1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione
CID 154813448

Frequently Asked Questions

What is the IUPAC name of (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione?
The IUPAC name of (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione (CID 146117208) is (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione.
What is the SMILES notation for (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione?
The canonical SMILES for (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione is CS(=O)(=O)c1ccc(CN2C[C@H]3C[C@H]2C(=O)N2CCN(C(=O)c4ccccc4)C[C@H]2COc2ncccc2C(=O)N3)cc1.
What is the InChIKey of (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione?
The InChIKey is SQCIHSHSMBMMFA-DXBVXKBHSA-N. The full InChI is InChI=1S/C31H33N5O6S/c1-43(40,41)25-11-9-21(10-12-25)17-35-18-23-16-27(35)31(39)36-15-14-34(30(38)22-6-3-2-4-7-22)19-24(36)20-42-29-26(28(37)33-23)8-5-13-32-29/h2-13,23-24,27H,14-20H2,1H3,(H,33,37)/t23-,24+,27+/m1/s1.
What are the key properties of (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione?
(1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione has a molecular weight of 603.70 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione is sourced from PubChem (CID 146117208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).