(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

C25H27N3O6 — CID 135120296

IUPAC(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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)C3CC3)C[C@@H]1NC2=O
InChIInChI=1S/C25H27N3O6/c1-32-20-9-6-17-10-21(20)33-14-23(29)26-11-15-2-7-18(8-3-15)34-22-13-28(25(31)16-4-5-16)12-19(22)27-24(17)30/h2-3,6-10,16,19,22H,4-5,11-14H2,1H3,(H,26,29)(H,27,30)/t19-,22-/m0/s1
InChIKeyWSPVQTNWMOBUSJ-UGKGYDQZSA-N
MW465.51 g/mol
LogP1.50
Rot. Bonds2

About (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

(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 (PubChem CID 135120296) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135120296
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name(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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)C3CC3)C[C@@H]1NC2=O
InChIInChI=1S/C25H27N3O6/c1-32-20-9-6-17-10-21(20)33-14-23(29)26-11-15-2-7-18(8-3-15)34-22-13-28(25(31)16-4-5-16)12-19(22)27-24(17)30/h2-3,6-10,16,19,22H,4-5,11-14H2,1H3,(H,26,29)(H,27,30)/t19-,22-/m0/s1
InChIKeyWSPVQTNWMOBUSJ-UGKGYDQZSA-N
XLogP1.50
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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)-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-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)-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)-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-(1-ethyl-2-oxopyridine-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 135113660
(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
(3S,7S)-5-(2-ethoxypyridine-3-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 163308799
(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
(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)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137343168
(3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-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 135116597

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)C3CC3)C[C@@H]1NC2=O.
What is the InChIKey of (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?
The InChIKey is WSPVQTNWMOBUSJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-32-20-9-6-17-10-21(20)33-14-23(29)26-11-15-2-7-18(8-3-15)34-22-13-28(25(31)16-4-5-16)12-19(22)27-24(17)30/h2-3,6-10,16,19,22H,4-5,11-14H2,1H3,(H,26,29)(H,27,30)/t19-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.51 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135120296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).