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

C32H46N8O5 — CID 122165192

IUPAC(1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-piperidin-4-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(C4CCNCC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C32H46N8O5/c41-31-28-22-38(24-7-10-33-11-8-24)12-13-39(28)32(42)26-3-1-2-4-29(26)44-16-9-25-5-6-27(30(45-25)19-34-31)40-21-23(35-36-40)20-37-14-17-43-18-15-37/h1-4,21,24-25,27-28,30,33H,5-20,22H2,(H,34,41)/t25-,27+,28-,30+/m0/s1
InChIKeyHERQCGOATUJSJC-RKDXIHMYSA-N
MW622.77 g/mol
LogP0.68
Rot. Bonds4

About (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-piperidin-4-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-piperidin-4-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 122165192) has the molecular formula C32H46N8O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-piperidin-4-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-piperidin-4-yl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
PubChem CID122165192
Molecular FormulaC32H46N8O5
Molecular Weight622.77 g/mol
Exact Mass622.36
IUPAC Name(1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-piperidin-4-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(C4CCNCC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C32H46N8O5/c41-31-28-22-38(24-7-10-33-11-8-24)12-13-39(28)32(42)26-3-1-2-4-29(26)44-16-9-25-5-6-27(30(45-25)19-34-31)40-21-23(35-36-40)20-37-14-17-43-18-15-37/h1-4,21,24-25,27-28,30,33H,5-20,22H2,(H,34,41)/t25-,27+,28-,30+/m0/s1
InChIKeyHERQCGOATUJSJC-RKDXIHMYSA-N
XLogP0.68
TPSA126.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-piperidin-4-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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Related Compounds

(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
CID 56683921
"N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]oct-3-yl]-5-methyl-2-pyrazinecarboxamide"
CID 91924418
(1R,5S,21S,24R)-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 122165151
(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-propan-2-yl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165152
(1R,5S,21S,24R)-7-cyclobutyl-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 122165153
(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165155
(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
(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-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 122165170
(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-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 122165171
(1R,5S,21S,24R)-7-cyclopentyl-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 122165185
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-piperidin-4-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-piperidin-4-yl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (CID 122165192) is (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-piperidin-4-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-piperidin-4-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-piperidin-4-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(C4CCNCC4)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-piperidin-4-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 HERQCGOATUJSJC-RKDXIHMYSA-N. The full InChI is InChI=1S/C32H46N8O5/c41-31-28-22-38(24-7-10-33-11-8-24)12-13-39(28)32(42)26-3-1-2-4-29(26)44-16-9-25-5-6-27(30(45-25)19-34-31)40-21-23(35-36-40)20-37-14-17-43-18-15-37/h1-4,21,24-25,27-28,30,33H,5-20,22H2,(H,34,41)/t25-,27+,28-,30+/m0/s1.
What are the key properties of (1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-piperidin-4-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-piperidin-4-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 622.77 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 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-piperidin-4-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 122165192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).