(10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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

C27H33N3O6 — CID 131932847

IUPAC(10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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
SMILESCOCCC(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cc(ccc3C)C(=O)N(C)CC(=O)N[C@H]2C1
InChIInChI=1S/C27H33N3O6/c1-18-7-8-20-14-24(18)36-21-6-4-5-19(13-21)17-35-23-9-11-30(26(32)10-12-34-3)15-22(23)28-25(31)16-29(2)27(20)33/h4-8,13-14,22-23H,9-12,15-17H2,1-3H3,(H,28,31)/t22-,23+/m0/s1
InChIKeyBKHVHZPSWFTIFH-XZOQPEGZSA-N
MW495.58 g/mol
LogP2.51
Rot. Bonds3

About (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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

(10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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 (PubChem CID 131932847) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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.

Molecular Properties

Compound Name(10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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
PubChem CID131932847
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name(10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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
SMILESCOCCC(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cc(ccc3C)C(=O)N(C)CC(=O)N[C@H]2C1
InChIInChI=1S/C27H33N3O6/c1-18-7-8-20-14-24(18)36-21-6-4-5-19(13-21)17-35-23-9-11-30(26(32)10-12-34-3)15-22(23)28-25(31)16-29(2)27(20)33/h4-8,13-14,22-23H,9-12,15-17H2,1-3H3,(H,28,31)/t22-,23+/m0/s1
InChIKeyBKHVHZPSWFTIFH-XZOQPEGZSA-N
XLogP2.51
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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 with MolForge

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Related Compounds

(10R,15S)-13-[3-(2-methoxyphenyl)propanoyl]-19,24-dimethyl-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 131947543
(10S,14S)-18,23-dimethyl-12-[3-(1-methylpiperidin-4-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131950396
(10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131950771
(10S,14S)-12-(2-cyclopentylacetyl)-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131918151
(10S,14S)-18,23-dimethyl-12-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131916631
(10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131907169
(10S,14S)-18,23-dimethyl-12-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131924120
(10S,14S)-12-[3-(2-ethylimidazol-1-yl)propanoyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131920414
4-[[(10R,15S)-19,24-dimethyl-17,20-dioxo-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-13-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 131891327
(10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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 131919002
2-[(10R,15S)-19,24-dimethyl-17,20-dioxo-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-13-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 131939764
(10S,14S)-18,23-dimethyl-12-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-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-hexaene-16,19-dione
CID 131899489

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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?
The IUPAC name of (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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 131932847) is (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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.
What is the SMILES notation for (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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?
The canonical SMILES for (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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 is COCCC(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cc(ccc3C)C(=O)N(C)CC(=O)N[C@H]2C1.
What is the InChIKey of (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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?
The InChIKey is BKHVHZPSWFTIFH-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-18-7-8-20-14-24(18)36-21-6-4-5-19(13-21)17-35-23-9-11-30(26(32)10-12-34-3)15-22(23)28-25(31)16-29(2)27(20)33/h4-8,13-14,22-23H,9-12,15-17H2,1-3H3,(H,28,31)/t22-,23+/m0/s1.
What are the key properties of (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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?
(10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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 has a molecular weight of 495.58 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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 is sourced from PubChem (CID 131932847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).