(1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

C31H43N7O6 — CID 122165157

IUPAC(1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
SMILESCOCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C5CCN(C(C)=O)CC5)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C31H43N7O6/c1-21(39)35-12-9-23(10-13-35)36-14-15-37-27(19-36)30(40)32-17-29-26(38-18-22(20-42-2)33-34-38)8-7-24(44-29)11-16-43-28-6-4-3-5-25(28)31(37)41/h3-6,18,23-24,26-27,29H,7-17,19-20H2,1-2H3,(H,32,40)/t24-,26+,27-,29+/m0/s1
InChIKeyZIXOJXXVUDZLLZ-DXLYGPJMSA-N
MW609.73 g/mol
LogP1.25
Rot. Bonds4

About (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

(1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (PubChem CID 122165157) has the molecular formula C31H43N7O6 and a molecular weight of 609.73 g/mol. Its IUPAC name is (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.

Molecular Properties

Compound Name(1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
PubChem CID122165157
Molecular FormulaC31H43N7O6
Molecular Weight609.73 g/mol
Exact Mass609.33
IUPAC Name(1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
SMILESCOCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C5CCN(C(C)=O)CC5)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C31H43N7O6/c1-21(39)35-12-9-23(10-13-35)36-14-15-37-27(19-36)30(40)32-17-29-26(38-18-22(20-42-2)33-34-38)8-7-24(44-29)11-16-43-28-6-4-3-5-25(28)31(37)41/h3-6,18,23-24,26-27,29H,7-17,19-20H2,1-2H3,(H,32,40)/t24-,26+,27-,29+/m0/s1
InChIKeyZIXOJXXVUDZLLZ-DXLYGPJMSA-N
XLogP1.25
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The IUPAC name of (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (CID 122165157) is (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.
What is the SMILES notation for (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The canonical SMILES for (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C5CCN(C(C)=O)CC5)C[C@H]4C(=O)NC[C@H]2O3)nn1.
What is the InChIKey of (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The InChIKey is ZIXOJXXVUDZLLZ-DXLYGPJMSA-N. The full InChI is InChI=1S/C31H43N7O6/c1-21(39)35-12-9-23(10-13-35)36-14-15-37-27(19-36)30(40)32-17-29-26(38-18-22(20-42-2)33-34-38)8-7-24(44-29)11-16-43-28-6-4-3-5-25(28)31(37)41/h3-6,18,23-24,26-27,29H,7-17,19-20H2,1-2H3,(H,32,40)/t24-,26+,27-,29+/m0/s1.
What are the key properties of (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
(1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione has a molecular weight of 609.73 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is sourced from PubChem (CID 122165157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).