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

C30H41N7O6 — CID 122165195

IUPAC(1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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(C4COC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C30H41N7O6/c38-29-26-18-35(22-19-41-20-22)8-9-36(26)30(39)24-3-1-2-4-27(24)42-12-7-23-5-6-25(28(43-23)15-31-29)37-17-21(32-33-37)16-34-10-13-40-14-11-34/h1-4,17,22-23,25-26,28H,5-16,18-20H2,(H,31,38)/t23-,25+,26-,28+/m0/s1
InChIKeyYWBOWFQIZNCEMR-JGDRUYDSSA-N
MW595.70 g/mol
LogP0.32
Rot. Bonds4

About (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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 122165195) has the molecular formula C30H41N7O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
PubChem CID122165195
Molecular FormulaC30H41N7O6
Molecular Weight595.70 g/mol
Exact Mass595.31
IUPAC Name(1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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(C4COC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C30H41N7O6/c38-29-26-18-35(22-19-41-20-22)8-9-36(26)30(39)24-3-1-2-4-27(24)42-12-7-23-5-6-25(28(43-23)15-31-29)37-17-21(32-33-37)16-34-10-13-40-14-11-34/h1-4,17,22-23,25-26,28H,5-16,18-20H2,(H,31,38)/t23-,25+,26-,28+/m0/s1
InChIKeyYWBOWFQIZNCEMR-JGDRUYDSSA-N
XLogP0.32
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (CID 122165195) is (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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(C4COC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1.
What is the InChIKey of (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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 YWBOWFQIZNCEMR-JGDRUYDSSA-N. The full InChI is InChI=1S/C30H41N7O6/c38-29-26-18-35(22-19-41-20-22)8-9-36(26)30(39)24-3-1-2-4-27(24)42-12-7-23-5-6-25(28(43-23)15-31-29)37-17-21(32-33-37)16-34-10-13-40-14-11-34/h1-4,17,22-23,25-26,28H,5-16,18-20H2,(H,31,38)/t23-,25+,26-,28+/m0/s1.
What are the key properties of (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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 595.70 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-(oxetan-3-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 122165195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).