(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

C27H38N6O5 — CID 122165152

IUPAC(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
SMILESCOCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C(C)C)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C27H38N6O5/c1-18(2)31-11-12-32-23(16-31)26(34)28-14-25-22(33-15-19(17-36-3)29-30-33)9-8-20(38-25)10-13-37-24-7-5-4-6-21(24)27(32)35/h4-7,15,18,20,22-23,25H,8-14,16-17H2,1-3H3,(H,28,34)/t20-,22+,23-,25+/m0/s1
InChIKeyUMCBHUKWGNQUQS-FEVSWUGISA-N
MW526.64 g/mol
LogP1.65
Rot. Bonds4

About (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

(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 (PubChem CID 122165152) has the molecular formula C27H38N6O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122165152
Molecular FormulaC27H38N6O5
Molecular Weight526.64 g/mol
Exact Mass526.29
IUPAC Name(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
SMILESCOCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C(C)C)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C27H38N6O5/c1-18(2)31-11-12-32-23(16-31)26(34)28-14-25-22(33-15-19(17-36-3)29-30-33)9-8-20(38-25)10-13-37-24-7-5-4-6-21(24)27(32)35/h4-7,15,18,20,22-23,25H,8-14,16-17H2,1-3H3,(H,28,34)/t20-,22+,23-,25+/m0/s1
InChIKeyUMCBHUKWGNQUQS-FEVSWUGISA-N
XLogP1.65
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C(C)C)C[C@H]4C(=O)NC[C@H]2O3)nn1.
What is the InChIKey of (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?
The InChIKey is UMCBHUKWGNQUQS-FEVSWUGISA-N. The full InChI is InChI=1S/C27H38N6O5/c1-18(2)31-11-12-32-23(16-31)26(34)28-14-25-22(33-15-19(17-36-3)29-30-33)9-8-20(38-25)10-13-37-24-7-5-4-6-21(24)27(32)35/h4-7,15,18,20,22-23,25H,8-14,16-17H2,1-3H3,(H,28,34)/t20-,22+,23-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.64 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122165152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).