(3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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

C31H30N4O5 — CID 163307592

IUPAC(3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(c3cc(C)nc4ccccc34)C[C@@H]1NC2=O
InChIInChI=1S/C31H30N4O5/c1-19-13-26(23-5-3-4-6-24(23)33-19)35-16-25-29(17-35)40-22-10-7-20(8-11-22)15-32-30(36)18-39-28-14-21(31(37)34-25)9-12-27(28)38-2/h3-14,25,29H,15-18H2,1-2H3,(H,32,36)(H,34,37)/t25-,29-/m0/s1
InChIKeySSXGQBIMTDEFIW-SVEHJYQDSA-N
MW538.60 g/mol
LogP3.63
Rot. Bonds2

About (3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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)-13-methoxy-5-(2-methylquinolin-4-yl)-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 163307592) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is (3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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)-13-methoxy-5-(2-methylquinolin-4-yl)-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 CID163307592
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name(3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(c3cc(C)nc4ccccc34)C[C@@H]1NC2=O
InChIInChI=1S/C31H30N4O5/c1-19-13-26(23-5-3-4-6-24(23)33-19)35-16-25-29(17-35)40-22-10-7-20(8-11-22)15-32-30(36)18-39-28-14-21(31(37)34-25)9-12-27(28)38-2/h3-14,25,29H,15-18H2,1-2H3,(H,32,36)(H,34,37)/t25-,29-/m0/s1
InChIKeySSXGQBIMTDEFIW-SVEHJYQDSA-N
XLogP3.63
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164695369
(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)-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)-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
(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-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 163310737
(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)-N,N-diethyl-13-methoxy-9,17-dioxo-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-5-sulfonamide
CID 135092776
(3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-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 164693061
(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-[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-[(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
(3R,8S)-23-fluoro-6-isoquinolin-1-yl-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164698208

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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)-13-methoxy-5-(2-methylquinolin-4-yl)-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 163307592) is (3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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)-13-methoxy-5-(2-methylquinolin-4-yl)-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)-13-methoxy-5-(2-methylquinolin-4-yl)-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 COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(c3cc(C)nc4ccccc34)C[C@@H]1NC2=O.
What is the InChIKey of (3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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 SSXGQBIMTDEFIW-SVEHJYQDSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-19-13-26(23-5-3-4-6-24(23)33-19)35-16-25-29(17-35)40-22-10-7-20(8-11-22)15-32-30(36)18-39-28-14-21(31(37)34-25)9-12-27(28)38-2/h3-14,25,29H,15-18H2,1-2H3,(H,32,36)(H,34,37)/t25-,29-/m0/s1.
What are the key properties of (3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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)-13-methoxy-5-(2-methylquinolin-4-yl)-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 538.60 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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 163307592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).