(3S,7S)-5-(1-ethyl-2-oxopyridine-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

C29H30N4O7 — CID 135113660

IUPAC(3S,7S)-5-(1-ethyl-2-oxopyridine-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
SMILESCCn1ccc(C(=O)N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cc1=O
InChIInChI=1S/C29H30N4O7/c1-3-32-11-10-20(13-27(32)35)29(37)33-15-22-25(16-33)40-21-7-4-18(5-8-21)14-30-26(34)17-39-24-12-19(28(36)31-22)6-9-23(24)38-2/h4-13,22,25H,3,14-17H2,1-2H3,(H,30,34)(H,31,36)/t22-,25-/m0/s1
InChIKeyRGIDOCSXERANMP-DHLKQENFSA-N
MW546.58 g/mol
LogP1.59
Rot. Bonds3

About (3S,7S)-5-(1-ethyl-2-oxopyridine-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

(3S,7S)-5-(1-ethyl-2-oxopyridine-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 (PubChem CID 135113660) has the molecular formula C29H30N4O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is (3S,7S)-5-(1-ethyl-2-oxopyridine-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.

Molecular Properties

Compound Name(3S,7S)-5-(1-ethyl-2-oxopyridine-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
PubChem CID135113660
Molecular FormulaC29H30N4O7
Molecular Weight546.58 g/mol
Exact Mass546.21
IUPAC Name(3S,7S)-5-(1-ethyl-2-oxopyridine-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
SMILESCCn1ccc(C(=O)N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cc1=O
InChIInChI=1S/C29H30N4O7/c1-3-32-11-10-20(13-27(32)35)29(37)33-15-22-25(16-33)40-21-7-4-18(5-8-21)14-30-26(34)17-39-24-12-19(28(36)31-22)6-9-23(24)38-2/h4-13,22,25H,3,14-17H2,1-2H3,(H,30,34)(H,31,36)/t22-,25-/m0/s1
InChIKeyRGIDOCSXERANMP-DHLKQENFSA-N
XLogP1.59
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,7S)-5-(1-ethyl-2-oxopyridine-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 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)-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-[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)-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-(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
(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
(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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 164694359
(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-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-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
(3S,7S)-5-[(1-ethylimidazol-2-yl)methyl]-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 135109314
(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

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(1-ethyl-2-oxopyridine-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?
The IUPAC name of (3S,7S)-5-(1-ethyl-2-oxopyridine-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 135113660) is (3S,7S)-5-(1-ethyl-2-oxopyridine-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.
What is the SMILES notation for (3S,7S)-5-(1-ethyl-2-oxopyridine-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?
The canonical SMILES for (3S,7S)-5-(1-ethyl-2-oxopyridine-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 is CCn1ccc(C(=O)N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cc1=O.
What is the InChIKey of (3S,7S)-5-(1-ethyl-2-oxopyridine-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?
The InChIKey is RGIDOCSXERANMP-DHLKQENFSA-N. The full InChI is InChI=1S/C29H30N4O7/c1-3-32-11-10-20(13-27(32)35)29(37)33-15-22-25(16-33)40-21-7-4-18(5-8-21)14-30-26(34)17-39-24-12-19(28(36)31-22)6-9-23(24)38-2/h4-13,22,25H,3,14-17H2,1-2H3,(H,30,34)(H,31,36)/t22-,25-/m0/s1.
What are the key properties of (3S,7S)-5-(1-ethyl-2-oxopyridine-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?
(3S,7S)-5-(1-ethyl-2-oxopyridine-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 has a molecular weight of 546.58 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-5-(1-ethyl-2-oxopyridine-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 is sourced from PubChem (CID 135113660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).