(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

C32H45N7O5 — CID 122165185

IUPAC(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
SMILESO=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCCC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C32H45N7O5/c40-31-28-22-37(24-5-1-2-6-24)12-13-38(28)32(41)26-7-3-4-8-29(26)43-16-11-25-9-10-27(30(44-25)19-33-31)39-21-23(34-35-39)20-36-14-17-42-18-15-36/h3-4,7-8,21,24-25,27-28,30H,1-2,5-6,9-20,22H2,(H,33,40)/t25-,27+,28-,30+/m0/s1
InChIKeyFNKMLABNOBPKQS-RKDXIHMYSA-N
MW607.76 g/mol
LogP1.87
Rot. Bonds4

About (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

(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 (PubChem CID 122165185) has the molecular formula C32H45N7O5 and a molecular weight of 607.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122165185
Molecular FormulaC32H45N7O5
Molecular Weight607.76 g/mol
Exact Mass607.35
IUPAC Name(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
SMILESO=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCCC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C32H45N7O5/c40-31-28-22-37(24-5-1-2-6-24)12-13-38(28)32(41)26-7-3-4-8-29(26)43-16-11-25-9-10-27(30(44-25)19-33-31)39-21-23(34-35-39)20-36-14-17-42-18-15-36/h3-4,7-8,21,24-25,27-28,30H,1-2,5-6,9-20,22H2,(H,33,40)/t25-,27+,28-,30+/m0/s1
InChIKeyFNKMLABNOBPKQS-RKDXIHMYSA-N
XLogP1.87
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCCC4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1.
What is the InChIKey of (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?
The InChIKey is FNKMLABNOBPKQS-RKDXIHMYSA-N. The full InChI is InChI=1S/C32H45N7O5/c40-31-28-22-37(24-5-1-2-6-24)12-13-38(28)32(41)26-7-3-4-8-29(26)43-16-11-25-9-10-27(30(44-25)19-33-31)39-21-23(34-35-39)20-36-14-17-42-18-15-36/h3-4,7-8,21,24-25,27-28,30H,1-2,5-6,9-20,22H2,(H,33,40)/t25-,27+,28-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 607.76 g/mol, XLogP of 1.87, 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-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 is sourced from PubChem (CID 122165185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).