(3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C29H30N4O7 — CID 163308799

IUPAC(3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESCCOc1ncccc1C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1
InChIInChI=1S/C29H30N4O7/c1-3-38-28-21(5-4-12-30-28)29(36)33-15-22-25(16-33)40-20-9-6-18(7-10-20)14-31-26(34)17-39-24-13-19(27(35)32-22)8-11-23(24)37-2/h4-13,22,25H,3,14-17H2,1-2H3,(H,31,34)(H,32,35)/t22-,25-/m0/s1
InChIKeyZSECOQLKQTWJHE-DHLKQENFSA-N
MW546.58 g/mol
LogP2.20
Rot. Bonds4

About (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 163308799) has the molecular formula C29H30N4O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

Compound Name(3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
PubChem CID163308799
Molecular FormulaC29H30N4O7
Molecular Weight546.58 g/mol
Exact Mass546.21
IUPAC Name(3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESCCOc1ncccc1C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1
InChIInChI=1S/C29H30N4O7/c1-3-38-28-21(5-4-12-30-28)29(36)33-15-22-25(16-33)40-20-9-6-18(7-10-20)14-31-26(34)17-39-24-13-19(27(35)32-22)8-11-23(24)37-2/h4-13,22,25H,3,14-17H2,1-2H3,(H,31,34)(H,32,35)/t22-,25-/m0/s1
InChIKeyZSECOQLKQTWJHE-DHLKQENFSA-N
XLogP2.20
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione with MolForge

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Related Compounds

(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477
(3S,7S)-13-methoxy-5-(5-methyl-1,3-oxazole-4-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 163317799
(3S,7S)-5-(cyclopropanecarbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135120296
(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164698539
(3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135116597
(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride
CID 154918368
(3S,7S)-5-[4-(3-hydroxy-3-methylbutyl)benzoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135106869
(3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135087677
(3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135097576
(3R,8S)-14-methoxy-6-(4-propylthiadiazole-5-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164696857
(3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135111674
(3S,7S)-5-(4-hydroxy-1-methylpiperidine-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095133

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The IUPAC name of (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 163308799) is (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.
What is the SMILES notation for (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The canonical SMILES for (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is CCOc1ncccc1C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1.
What is the InChIKey of (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The InChIKey is ZSECOQLKQTWJHE-DHLKQENFSA-N. The full InChI is InChI=1S/C29H30N4O7/c1-3-38-28-21(5-4-12-30-28)29(36)33-15-22-25(16-33)40-20-9-6-18(7-10-20)14-31-26(34)17-39-24-13-19(27(35)32-22)8-11-23(24)37-2/h4-13,22,25H,3,14-17H2,1-2H3,(H,31,34)(H,32,35)/t22-,25-/m0/s1.
What are the key properties of (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
(3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 546.58 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 163308799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).