(1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

C27H32ClN3O5 — CID 122165076

IUPAC(1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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(Cc4cccc(Cl)c4)C[C@@H]13)CC[C@@H]2O
InChIInChI=1S/C27H32ClN3O5/c28-19-5-3-4-18(14-19)16-30-11-12-31-22(17-30)26(33)29-15-25-23(32)9-8-20(36-25)10-13-35-24-7-2-1-6-21(24)27(31)34/h1-7,14,20,22-23,25,32H,8-13,15-17H2,(H,29,33)/t20-,22-,23-,25+/m0/s1
InChIKeyMZPWKMMABALEDG-ALJFMCDRSA-N
MW514.02 g/mol
LogP2.47
Rot. Bonds2

About (1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (PubChem CID 122165076) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is (1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
PubChem CID122165076
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC Name(1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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(Cc4cccc(Cl)c4)C[C@@H]13)CC[C@@H]2O
InChIInChI=1S/C27H32ClN3O5/c28-19-5-3-4-18(14-19)16-30-11-12-31-22(17-30)26(33)29-15-25-23(32)9-8-20(36-25)10-13-35-24-7-2-1-6-21(24)27(31)34/h1-7,14,20,22-23,25,32H,8-13,15-17H2,(H,29,33)/t20-,22-,23-,25+/m0/s1
InChIKeyMZPWKMMABALEDG-ALJFMCDRSA-N
XLogP2.47
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (CID 122165076) is (1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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(Cc4cccc(Cl)c4)C[C@@H]13)CC[C@@H]2O.
What is the InChIKey of (1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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 MZPWKMMABALEDG-ALJFMCDRSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c28-19-5-3-4-18(14-19)16-30-11-12-31-22(17-30)26(33)29-15-25-23(32)9-8-20(36-25)10-13-35-24-7-2-1-6-21(24)27(31)34/h1-7,14,20,22-23,25,32H,8-13,15-17H2,(H,29,33)/t20-,22-,23-,25+/m0/s1.
What are the key properties of (1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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 514.02 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,21S,24S)-7-[(3-chlorophenyl)methyl]-24-hydroxy-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 122165076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).