(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

C28H29N5O4S — CID 146117203

IUPAC(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
SMILESO=C1N[C@@H]2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3COc3ncccc31)N(Cc1cccs1)C2
InChIInChI=1S/C28H29N5O4S/c34-25-23-9-4-10-29-26(23)37-18-21-16-31(27(35)19-6-2-1-3-7-19)11-12-33(21)28(36)24-14-20(30-25)15-32(24)17-22-8-5-13-38-22/h1-10,13,20-21,24H,11-12,14-18H2,(H,30,34)/t20-,21+,24+/m1/s1
InChIKeyJMSFNCMCTQXBFW-DPLHUUCSSA-N
MW531.64 g/mol
LogP2.26
Rot. Bonds3

About (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

(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 (PubChem CID 146117203) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146117203
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Name(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
SMILESO=C1N[C@@H]2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3COc3ncccc31)N(Cc1cccs1)C2
InChIInChI=1S/C28H29N5O4S/c34-25-23-9-4-10-29-26(23)37-18-21-16-31(27(35)19-6-2-1-3-7-19)11-12-33(21)28(36)24-14-20(30-25)15-32(24)17-22-8-5-13-38-22/h1-10,13,20-21,24H,11-12,14-18H2,(H,30,34)/t20-,21+,24+/m1/s1
InChIKeyJMSFNCMCTQXBFW-DPLHUUCSSA-N
XLogP2.26
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-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
(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
(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
(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
(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117555
(1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415860
(8aR)-7-benzoyl-2-(pyridin-2-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75536978
(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7051957
(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856747
7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681728

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H]2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3COc3ncccc31)N(Cc1cccs1)C2.
What is the InChIKey of (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?
The InChIKey is JMSFNCMCTQXBFW-DPLHUUCSSA-N. The full InChI is InChI=1S/C28H29N5O4S/c34-25-23-9-4-10-29-26(23)37-18-21-16-31(27(35)19-6-2-1-3-7-19)11-12-33(21)28(36)24-14-20(30-25)15-32(24)17-22-8-5-13-38-22/h1-10,13,20-21,24H,11-12,14-18H2,(H,30,34)/t20-,21+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.64 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146117203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).