(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

C33H42N2O5 — CID 69227323

IUPAC(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCOCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCO2
InChIInChI=1S/C33H42N2O5/c1-23(2)27-10-6-9-25(14-27)20-34-21-32(36)31-18-24-8-7-11-29(16-24)39-12-4-5-13-40-30-17-26(22-38-3)15-28(19-30)33(37)35-31/h6-11,14-17,19,23,31-32,34,36H,4-5,12-13,18,20-22H2,1-3H3,(H,35,37)/t31-,32+/m0/s1
InChIKeyNGMBHSPURAEOBG-AJQTZOPKSA-N
MW546.71 g/mol
LogP5.00
Rot. Bonds8

About (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (PubChem CID 69227323) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
PubChem CID69227323
Molecular FormulaC33H42N2O5
Molecular Weight546.71 g/mol
Exact Mass546.31
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCOCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCO2
InChIInChI=1S/C33H42N2O5/c1-23(2)27-10-6-9-25(14-27)20-34-21-32(36)31-18-24-8-7-11-29(16-24)39-12-4-5-13-40-30-17-26(22-38-3)15-28(19-30)33(37)35-31/h6-11,14-17,19,23,31-32,34,36H,4-5,12-13,18,20-22H2,1-3H3,(H,35,37)/t31-,32+/m0/s1
InChIKeyNGMBHSPURAEOBG-AJQTZOPKSA-N
XLogP5.00
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (CID 69227323) is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCO2.
What is the InChIKey of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The InChIKey is NGMBHSPURAEOBG-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-23(2)27-10-6-9-25(14-27)20-34-21-32(36)31-18-24-8-7-11-29(16-24)39-12-4-5-13-40-30-17-26(22-38-3)15-28(19-30)33(37)35-31/h6-11,14-17,19,23,31-32,34,36H,4-5,12-13,18,20-22H2,1-3H3,(H,35,37)/t31-,32+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one has a molecular weight of 546.71 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is sourced from PubChem (CID 69227323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).