(3S,7S)-5-acetyl-12,21-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

C24H27N3O7 — CID 164699300

IUPAC(3S,7S)-5-acetyl-12,21-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
SMILESCOc1cc2cc(c1)C(=O)N[C@H]1CN(C(C)=O)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
InChIInChI=1S/C24H27N3O7/c1-14(28)27-11-20-22(12-27)34-17-5-4-15(21(9-17)32-3)10-25-23(29)13-33-19-7-16(24(30)26-20)6-18(8-19)31-2/h4-9,20,22H,10-13H2,1-3H3,(H,25,29)(H,26,30)/t20-,22-/m0/s1
InChIKeyGYYICWPXBWYZLK-UNMCSNQZSA-N
MW469.49 g/mol
LogP1.12
Rot. Bonds2

About (3S,7S)-5-acetyl-12,21-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

(3S,7S)-5-acetyl-12,21-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 (PubChem CID 164699300) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is (3S,7S)-5-acetyl-12,21-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.

Molecular Properties

Compound Name(3S,7S)-5-acetyl-12,21-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
PubChem CID164699300
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(3S,7S)-5-acetyl-12,21-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
SMILESCOc1cc2cc(c1)C(=O)N[C@H]1CN(C(C)=O)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
InChIInChI=1S/C24H27N3O7/c1-14(28)27-11-20-22(12-27)34-17-5-4-15(21(9-17)32-3)10-25-23(29)13-33-19-7-16(24(30)26-20)6-18(8-19)31-2/h4-9,20,22H,10-13H2,1-3H3,(H,25,29)(H,26,30)/t20-,22-/m0/s1
InChIKeyGYYICWPXBWYZLK-UNMCSNQZSA-N
XLogP1.12
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,7S)-5-acetyl-12,21-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 with MolForge

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Related Compounds

(3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-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 164699201
(3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-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 164697982
(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-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 164691480
(3S,7S)-5-(5-fluoropyridine-3-carbonyl)-12,21-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 163310647
(3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-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 163312243
(3S,7S)-5-benzyl-12,21-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 164690513
N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide
CID 165422456
(3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-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 163313789
(3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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 164699563
(3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-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 164694038
(3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)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 137335540
(3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione
CID 137343241

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-acetyl-12,21-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?
The IUPAC name of (3S,7S)-5-acetyl-12,21-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 164699300) is (3S,7S)-5-acetyl-12,21-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.
What is the SMILES notation for (3S,7S)-5-acetyl-12,21-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?
The canonical SMILES for (3S,7S)-5-acetyl-12,21-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 is COc1cc2cc(c1)C(=O)N[C@H]1CN(C(C)=O)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.
What is the InChIKey of (3S,7S)-5-acetyl-12,21-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?
The InChIKey is GYYICWPXBWYZLK-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-14(28)27-11-20-22(12-27)34-17-5-4-15(21(9-17)32-3)10-25-23(29)13-33-19-7-16(24(30)26-20)6-18(8-19)31-2/h4-9,20,22H,10-13H2,1-3H3,(H,25,29)(H,26,30)/t20-,22-/m0/s1.
What are the key properties of (3S,7S)-5-acetyl-12,21-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?
(3S,7S)-5-acetyl-12,21-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 has a molecular weight of 469.49 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-5-acetyl-12,21-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 is sourced from PubChem (CID 164699300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).