(3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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

C26H33N3O6 — CID 164690043

IUPAC(3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(CC(C)C)C[C@@H]1NC2=O
InChIInChI=1S/C26H33N3O6/c1-16(2)12-29-13-19-24(14-29)35-21-7-5-17(9-22(21)33-4)11-27-25(30)15-34-23-10-18(26(31)28-19)6-8-20(23)32-3/h5-10,16,19,24H,11-15H2,1-4H3,(H,27,30)(H,28,31)/t19-,24-/m0/s1
InChIKeyRWZPZVANMSWEBC-CYFREDJKSA-N
MW483.57 g/mol
LogP2.23
Rot. Bonds4

About (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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

(3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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 (PubChem CID 164690043) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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.

Molecular Properties

Compound Name(3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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
PubChem CID164690043
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name(3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(CC(C)C)C[C@@H]1NC2=O
InChIInChI=1S/C26H33N3O6/c1-16(2)12-29-13-19-24(14-29)35-21-7-5-17(9-22(21)33-4)11-27-25(30)15-34-23-10-18(26(31)28-19)6-8-20(23)32-3/h5-10,16,19,24H,11-15H2,1-4H3,(H,27,30)(H,28,31)/t19-,24-/m0/s1
InChIKeyRWZPZVANMSWEBC-CYFREDJKSA-N
XLogP2.23
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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 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

N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide
CID 165421992
(3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-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 164699006
(3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-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 163308722
(3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-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 163317691
(3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-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 164691000
(3S,7S)-5-(3-chloro-4-methylbenzoyl)-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 164690292
(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)-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
4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide
CID 164693586
(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-(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)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-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 164692242

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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?
The IUPAC name of (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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 164690043) is (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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.
What is the SMILES notation for (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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?
The canonical SMILES for (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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 is COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(CC(C)C)C[C@@H]1NC2=O.
What is the InChIKey of (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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?
The InChIKey is RWZPZVANMSWEBC-CYFREDJKSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-16(2)12-29-13-19-24(14-29)35-21-7-5-17(9-22(21)33-4)11-27-25(30)15-34-23-10-18(26(31)28-19)6-8-20(23)32-3/h5-10,16,19,24H,11-15H2,1-4H3,(H,27,30)(H,28,31)/t19-,24-/m0/s1.
What are the key properties of (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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?
(3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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 has a molecular weight of 483.57 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-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 is sourced from PubChem (CID 164690043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).