(3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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

C29H32N4O5 — CID 138387193

IUPAC(3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(Cc3ccncc3)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C29H32N4O5/c1-36-25-8-4-20-5-9-28(34)32-24-17-33(16-22-10-12-30-13-11-22)18-27(24)38-23-6-2-21(3-7-23)15-31-29(35)19-37-26(25)14-20/h2-4,6-8,10-14,24,27H,5,9,15-19H2,1H3,(H,31,35)(H,32,34)/t24-,27-/m0/s1
InChIKeyCGTJOARXFMFZEP-IGKIAQTJSA-N
MW516.60 g/mol
LogP2.48
Rot. Bonds3

About (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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

(3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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 (PubChem CID 138387193) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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.

Molecular Properties

Compound Name(3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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
PubChem CID138387193
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name(3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(Cc3ccncc3)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C29H32N4O5/c1-36-25-8-4-20-5-9-28(34)32-24-17-33(16-22-10-12-30-13-11-22)18-27(24)38-23-6-2-21(3-7-23)15-31-29(35)19-37-26(25)14-20/h2-4,6-8,10-14,24,27H,5,9,15-19H2,1H3,(H,31,35)(H,32,34)/t24-,27-/m0/s1
InChIKeyCGTJOARXFMFZEP-IGKIAQTJSA-N
XLogP2.48
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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 with MolForge

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Related Compounds

(3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-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 138381940
(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
(3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 138381349
(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-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137343168
(3R,8R)-14-methoxy-6-[(3-methylphenyl)methyl]-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 171389471
(3R,8R)-6-[(5-acetylthiophen-3-yl)methyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 171386600
(3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
CID 170503853
2-[(3R,8R)-14-methoxy-10,19-dioxo-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaen-6-yl]acetamide
CID 171386485
(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 171385300
(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
(3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170511968

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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?
The IUPAC name of (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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 138387193) is (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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.
What is the SMILES notation for (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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?
The canonical SMILES for (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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 is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(Cc3ccncc3)C[C@@H]1NC(=O)CC2.
What is the InChIKey of (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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?
The InChIKey is CGTJOARXFMFZEP-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-36-25-8-4-20-5-9-28(34)32-24-17-33(16-22-10-12-30-13-11-22)18-27(24)38-23-6-2-21(3-7-23)15-31-29(35)19-37-26(25)14-20/h2-4,6-8,10-14,24,27H,5,9,15-19H2,1H3,(H,31,35)(H,32,34)/t24-,27-/m0/s1.
What are the key properties of (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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?
(3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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 has a molecular weight of 516.60 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-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 is sourced from PubChem (CID 138387193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).