(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione

C31H35N5O6 — CID 131929187

IUPAC(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
SMILESO=C1CCNC(=O)c2cc(OCC3CC3)cc(c2)Oc2cccc(c2)CO[C@@H]2CCN(C(=O)Cn3ccnc3)C[C@@H]2N1
InChIInChI=1S/C31H35N5O6/c37-29-6-8-33-31(39)23-13-25(40-18-21-4-5-21)15-26(14-23)42-24-3-1-2-22(12-24)19-41-28-7-10-36(16-27(28)34-29)30(38)17-35-11-9-32-20-35/h1-3,9,11-15,20-21,27-28H,4-8,10,16-19H2,(H,33,39)(H,34,37)/t27-,28+/m0/s1
InChIKeyGUWUCDQTBULVMI-WUFINQPMSA-N
MW573.65 g/mol
LogP2.90
Rot. Bonds5

About (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione

(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione (PubChem CID 131929187) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione.

Molecular Properties

Compound Name(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
PubChem CID131929187
Molecular FormulaC31H35N5O6
Molecular Weight573.65 g/mol
Exact Mass573.26
IUPAC Name(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
SMILESO=C1CCNC(=O)c2cc(OCC3CC3)cc(c2)Oc2cccc(c2)CO[C@@H]2CCN(C(=O)Cn3ccnc3)C[C@@H]2N1
InChIInChI=1S/C31H35N5O6/c37-29-6-8-33-31(39)23-13-25(40-18-21-4-5-21)15-26(14-23)42-24-3-1-2-22(12-24)19-41-28-7-10-36(16-27(28)34-29)30(38)17-35-11-9-32-20-35/h1-3,9,11-15,20-21,27-28H,4-8,10,16-19H2,(H,33,39)(H,34,37)/t27-,28+/m0/s1
InChIKeyGUWUCDQTBULVMI-WUFINQPMSA-N
XLogP2.90
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione with MolForge

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Related Compounds

(10R,15S)-24-(cyclopropylmethoxy)-13-(pyrazine-2-carbonyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131937856
(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131910050
(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)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131949580
(10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131944722
(10S,15S)-25-methoxy-13-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131944109
(10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131891094
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
(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
(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
(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131918559
(10S,15S)-25-methoxy-13-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131925912

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione?
The IUPAC name of (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione (CID 131929187) is (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione.
What is the SMILES notation for (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione?
The canonical SMILES for (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione is O=C1CCNC(=O)c2cc(OCC3CC3)cc(c2)Oc2cccc(c2)CO[C@@H]2CCN(C(=O)Cn3ccnc3)C[C@@H]2N1.
What is the InChIKey of (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione?
The InChIKey is GUWUCDQTBULVMI-WUFINQPMSA-N. The full InChI is InChI=1S/C31H35N5O6/c37-29-6-8-33-31(39)23-13-25(40-18-21-4-5-21)15-26(14-23)42-24-3-1-2-22(12-24)19-41-28-7-10-36(16-27(28)34-29)30(38)17-35-11-9-32-20-35/h1-3,9,11-15,20-21,27-28H,4-8,10,16-19H2,(H,33,39)(H,34,37)/t27-,28+/m0/s1.
What are the key properties of (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione?
(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione has a molecular weight of 573.65 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione is sourced from PubChem (CID 131929187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).