(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

C31H36N4O6 — CID 165418275

IUPAC(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
SMILESCC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(C(=O)c3ccc[nH]3)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C31H36N4O6/c1-20(2)18-39-24-13-22-14-25(15-24)41-23-7-4-6-21(12-23)19-40-28-16-35(31(38)27-8-5-10-32-27)11-9-26(28)33-29(36)17-34(3)30(22)37/h4-8,10,12-15,20,26,28,32H,9,11,16-19H2,1-3H3,(H,33,36)/t26-,28-/m0/s1
InChIKeyZQJFJIBPRLCLFJ-XCZPVHLTSA-N
MW560.65 g/mol
LogP3.84
Rot. Bonds4

About (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (PubChem CID 165418275) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
PubChem CID165418275
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Name(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
SMILESCC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(C(=O)c3ccc[nH]3)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C31H36N4O6/c1-20(2)18-39-24-13-22-14-25(15-24)41-23-7-4-6-21(12-23)19-40-28-16-35(31(38)27-8-5-10-32-27)11-9-26(28)33-29(36)17-34(3)30(22)37/h4-8,10,12-15,20,26,28,32H,9,11,16-19H2,1-3H3,(H,33,36)/t26-,28-/m0/s1
InChIKeyZQJFJIBPRLCLFJ-XCZPVHLTSA-N
XLogP3.84
TPSA113.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione with MolForge

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Related Compounds

(10S,15S)-12-(1H-indole-6-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165425090
(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165424498
(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165418958
(10S,15S)-12-(1H-imidazol-2-ylmethyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165426051
(10R,15S)-23-ethoxy-13-(furan-2-carbonyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131948466
(10R,15S)-13-(1,5-dimethylpyrazole-3-carbonyl)-23-ethoxy-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131897921
(10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131941552
(10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one
CID 131921195
(10R,15S)-23-ethoxy-13-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131947649
(10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131912937
(10S,15S)-19-ethyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131895143
3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea
CID 131919420

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (CID 165418275) is (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is CC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(C(=O)c3ccc[nH]3)C[C@@H]1OCc1cccc(c1)O2.
What is the InChIKey of (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The InChIKey is ZQJFJIBPRLCLFJ-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-20(2)18-39-24-13-22-14-25(15-24)41-23-7-4-6-21(12-23)19-40-28-16-35(31(38)27-8-5-10-32-27)11-9-26(28)33-29(36)17-34(3)30(22)37/h4-8,10,12-15,20,26,28,32H,9,11,16-19H2,1-3H3,(H,33,36)/t26-,28-/m0/s1.
What are the key properties of (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione has a molecular weight of 560.65 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is sourced from PubChem (CID 165418275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).