(1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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

C33H47N7O5 — CID 122165186

IUPAC(1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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
SMILESO=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCCCC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C33H47N7O5/c41-32-29-23-38(25-6-2-1-3-7-25)13-14-39(29)33(42)27-8-4-5-9-30(27)44-17-12-26-10-11-28(31(45-26)20-34-32)40-22-24(35-36-40)21-37-15-18-43-19-16-37/h4-5,8-9,22,25-26,28-29,31H,1-3,6-7,10-21,23H2,(H,34,41)/t26-,28+,29-,31+/m0/s1
InChIKeyDRWRFXUMZHGSFD-CLWAWUJFSA-N
MW621.78 g/mol
LogP2.26
Rot. Bonds4

About (1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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 122165186) has the molecular formula C33H47N7O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is (1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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 CID122165186
Molecular FormulaC33H47N7O5
Molecular Weight621.78 g/mol
Exact Mass621.36
IUPAC Name(1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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
SMILESO=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCCCC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C33H47N7O5/c41-32-29-23-38(25-6-2-1-3-7-25)13-14-39(29)33(42)27-8-4-5-9-30(27)44-17-12-26-10-11-28(31(45-26)20-34-32)40-22-24(35-36-40)21-37-15-18-43-19-16-37/h4-5,8-9,22,25-26,28-29,31H,1-3,6-7,10-21,23H2,(H,34,41)/t26-,28+,29-,31+/m0/s1
InChIKeyDRWRFXUMZHGSFD-CLWAWUJFSA-N
XLogP2.26
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.78
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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 122165186) is (1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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 O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCCCC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1.
What is the InChIKey of (1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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 DRWRFXUMZHGSFD-CLWAWUJFSA-N. The full InChI is InChI=1S/C33H47N7O5/c41-32-29-23-38(25-6-2-1-3-7-25)13-14-39(29)33(42)27-8-4-5-9-30(27)44-17-12-26-10-11-28(31(45-26)20-34-32)40-22-24(35-36-40)21-37-15-18-43-19-16-37/h4-5,8-9,22,25-26,28-29,31H,1-3,6-7,10-21,23H2,(H,34,41)/t26-,28+,29-,31+/m0/s1.
What are the key properties of (1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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 621.78 g/mol, XLogP of 2.26, 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-cyclohexyl-24-[4-(morpholin-4-ylmethyl)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 122165186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).