(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

C29H31N3O7 — CID 131948466

IUPAC(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
SMILESCCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3ccco3)CC[C@H]1OCc1cccc(c1)O2
InChIInChI=1S/C29H31N3O7/c1-3-36-22-13-20-14-23(15-22)39-21-7-4-6-19(12-21)18-38-25-9-10-32(29(35)26-8-5-11-37-26)16-24(25)30-27(33)17-31(2)28(20)34/h4-8,11-15,24-25H,3,9-10,16-18H2,1-2H3,(H,30,33)/t24-,25+/m0/s1
InChIKeyUQISXKADNIBQOS-LOSJGSFVSA-N
MW533.58 g/mol
LogP3.47
Rot. Bonds3

About (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

(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 (PubChem CID 131948466) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131948466
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name(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
SMILESCCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3ccco3)CC[C@H]1OCc1cccc(c1)O2
InChIInChI=1S/C29H31N3O7/c1-3-36-22-13-20-14-23(15-22)39-21-7-4-6-19(12-21)18-38-25-9-10-32(29(35)26-8-5-11-37-26)16-24(25)30-27(33)17-31(2)28(20)34/h4-8,11-15,24-25H,3,9-10,16-18H2,1-2H3,(H,30,33)/t24-,25+/m0/s1
InChIKeyUQISXKADNIBQOS-LOSJGSFVSA-N
XLogP3.47
TPSA110.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-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-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
(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)-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)-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
(10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-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 131892772
(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
(10R,15S)-13-(3-ethoxypropanoyl)-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 131922232
(10S,15S)-19-ethyl-13-(2-methylimidazo[1,2-a]pyridine-8-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 131921102
(10R,15S)-13-(1,5-dimethylpyrazole-3-carbonyl)-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 131944304
N,N-dimethyl-4-[(10R,15S)-19-methyl-17,20-dioxo-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-13-carbonyl]piperidine-1-carboxamide
CID 131945088

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3ccco3)CC[C@H]1OCc1cccc(c1)O2.
What is the InChIKey of (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?
The InChIKey is UQISXKADNIBQOS-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-3-36-22-13-20-14-23(15-22)39-21-7-4-6-19(12-21)18-38-25-9-10-32(29(35)26-8-5-11-37-26)16-24(25)30-27(33)17-31(2)28(20)34/h4-8,11-15,24-25H,3,9-10,16-18H2,1-2H3,(H,30,33)/t24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.58 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131948466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).