(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

C30H37N5O4 — CID 146117191

IUPAC(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
SMILESO=C1N[C@@H]2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3COc3ncccc31)N(CC1CCCCC1)C2
InChIInChI=1S/C30H37N5O4/c36-27-25-12-7-13-31-28(25)39-20-24-19-33(29(37)22-10-5-2-6-11-22)14-15-35(24)30(38)26-16-23(32-27)18-34(26)17-21-8-3-1-4-9-21/h2,5-7,10-13,21,23-24,26H,1,3-4,8-9,14-20H2,(H,32,36)/t23-,24+,26+/m1/s1
InChIKeyPPPHGFDKWHKRBT-USZFVNFHSA-N
MW531.66 g/mol
LogP2.58
Rot. Bonds3

About (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

(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 (PubChem CID 146117191) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146117191
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name(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
SMILESO=C1N[C@@H]2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3COc3ncccc31)N(CC1CCCCC1)C2
InChIInChI=1S/C30H37N5O4/c36-27-25-12-7-13-31-28(25)39-20-24-19-33(29(37)22-10-5-2-6-11-22)14-15-35(24)30(38)26-16-23(32-27)18-34(26)17-21-8-3-1-4-9-21/h2,5-7,10-13,21,23-24,26H,1,3-4,8-9,14-20H2,(H,32,36)/t23-,24+,26+/m1/s1
InChIKeyPPPHGFDKWHKRBT-USZFVNFHSA-N
XLogP2.58
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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-[(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)-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
(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)-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
(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
(8aR)-7-benzoyl-2-cyclohexyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537010
(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856747
(1R,5S,8S,20S,23S)-6-(cyclopropylmethyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
CID 125415955
(8aR)-7-benzoyl-2-(pyridin-2-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75536978
(7S,9aR)-7-(cyclohexylmethyl)-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855220

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H]2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3COc3ncccc31)N(CC1CCCCC1)C2.
What is the InChIKey of (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?
The InChIKey is PPPHGFDKWHKRBT-USZFVNFHSA-N. The full InChI is InChI=1S/C30H37N5O4/c36-27-25-12-7-13-31-28(25)39-20-24-19-33(29(37)22-10-5-2-6-11-22)14-15-35(24)30(38)26-16-23(32-27)18-34(26)17-21-8-3-1-4-9-21/h2,5-7,10-13,21,23-24,26H,1,3-4,8-9,14-20H2,(H,32,36)/t23-,24+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.66 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146117191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).