(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one

C33H35N3O6 — CID 131917045

IUPAC(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
SMILESCOc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(N4CCCC4=O)cc3)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C33H35N3O6/c1-40-29-13-7-22-8-14-31(37)34-27-20-35(33(39)24-9-11-25(12-10-24)36-16-3-6-32(36)38)17-15-28(27)41-21-23-4-2-5-26(18-23)42-30(29)19-22/h2,4-5,7,9-13,18-19,27-28H,3,6,8,14-17,20-21H2,1H3,(H,34,37)/t27-,28+/m0/s1
InChIKeyIAVGWGNGAOYVRT-WUFINQPMSA-N
MW569.66 g/mol
LogP4.48
Rot. Bonds3

About (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one

(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one (PubChem CID 131917045) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one.

Molecular Properties

Compound Name(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
PubChem CID131917045
Molecular FormulaC33H35N3O6
Molecular Weight569.66 g/mol
Exact Mass569.25
IUPAC Name(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
SMILESCOc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(N4CCCC4=O)cc3)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C33H35N3O6/c1-40-29-13-7-22-8-14-31(37)34-27-20-35(33(39)24-9-11-25(12-10-24)36-16-3-6-32(36)38)17-15-28(27)41-21-23-4-2-5-26(18-23)42-30(29)19-22/h2,4-5,7,9-13,18-19,27-28H,3,6,8,14-17,20-21H2,1H3,(H,34,37)/t27-,28+/m0/s1
InChIKeyIAVGWGNGAOYVRT-WUFINQPMSA-N
XLogP4.48
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one with MolForge

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Related Compounds

(10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131940008
(10R,15S)-23-methoxy-13-(5-methyl-1,2-oxazole-4-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131939151
(10R,15S)-13-[2-(4-hydroxypiperidin-1-yl)acetyl]-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131898748
(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 164638850
(10R,15S)-13-(2-imidazol-1-ylacetyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131921436
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 165425474
(10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165423243
(10R,15S)-13-(cyclobutanecarbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
CID 131903539
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131924320
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131950255
(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 165422378

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
The IUPAC name of (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one (CID 131917045) is (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one.
What is the SMILES notation for (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
The canonical SMILES for (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one is COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(N4CCCC4=O)cc3)C[C@@H]1NC(=O)CC2.
What is the InChIKey of (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
The InChIKey is IAVGWGNGAOYVRT-WUFINQPMSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-40-29-13-7-22-8-14-31(37)34-27-20-35(33(39)24-9-11-25(12-10-24)36-16-3-6-32(36)38)17-15-28(27)41-21-23-4-2-5-26(18-23)42-30(29)19-22/h2,4-5,7,9-13,18-19,27-28H,3,6,8,14-17,20-21H2,1H3,(H,34,37)/t27-,28+/m0/s1.
What are the key properties of (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one has a molecular weight of 569.66 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one is sourced from PubChem (CID 131917045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).