(3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C28H31N5O6 — CID 135097576

IUPAC(3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCc3ccnn3C)C[C@@H]1NC2=O
InChIInChI=1S/C28H31N5O6/c1-32-20(11-12-30-32)6-10-27(35)33-15-22-25(16-33)39-21-7-3-18(4-8-21)14-29-26(34)17-38-24-13-19(28(36)31-22)5-9-23(24)37-2/h3-5,7-9,11-13,22,25H,6,10,14-17H2,1-2H3,(H,29,34)(H,31,36)/t22-,25-/m0/s1
InChIKeyVGYKPHOQDIJCBQ-DHLKQENFSA-N
MW533.59 g/mol
LogP1.46
Rot. Bonds4

About (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 135097576) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

Compound Name(3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
PubChem CID135097576
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name(3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCc3ccnn3C)C[C@@H]1NC2=O
InChIInChI=1S/C28H31N5O6/c1-32-20(11-12-30-32)6-10-27(35)33-15-22-25(16-33)39-21-7-3-18(4-8-21)14-29-26(34)17-38-24-13-19(28(36)31-22)5-9-23(24)37-2/h3-5,7-9,11-13,22,25H,6,10,14-17H2,1-2H3,(H,29,34)(H,31,36)/t22-,25-/m0/s1
InChIKeyVGYKPHOQDIJCBQ-DHLKQENFSA-N
XLogP1.46
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione with MolForge

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Related Compounds

(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477
(3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135111674
(3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164694273
(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164698539
(3S,7S)-5-(cyclopropanecarbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135120296
(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride
CID 154918368
(3S,7S)-5-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164690588
(3S,7S)-5-(4-hydroxy-1-methylpiperidine-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095133
(3S,7S)-13-methoxy-5-(5-methyl-1,3-oxazole-4-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 163317799
(3S,7S)-5-[4-(3-hydroxy-3-methylbutyl)benzoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135106869
(3R,8S)-14-methoxy-6-(5-pyridin-3-ylpentanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164689262
(3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164691000

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The IUPAC name of (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 135097576) is (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.
What is the SMILES notation for (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The canonical SMILES for (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCc3ccnn3C)C[C@@H]1NC2=O.
What is the InChIKey of (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The InChIKey is VGYKPHOQDIJCBQ-DHLKQENFSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-32-20(11-12-30-32)6-10-27(35)33-15-22-25(16-33)39-21-7-3-18(4-8-21)14-29-26(34)17-38-24-13-19(28(36)31-22)5-9-23(24)37-2/h3-5,7-9,11-13,22,25H,6,10,14-17H2,1-2H3,(H,29,34)(H,31,36)/t22-,25-/m0/s1.
What are the key properties of (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
(3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 533.59 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 135097576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).