(4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

C32H41N3O4 — CID 46225203

About (4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

(4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (PubChem CID 46225203) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[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-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
• PubChem CID: 46225203
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: (4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
• SMILES: Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC(C)c1cccc(C(C)C)c1)NC2=O
• InChI: InChI=1S/C32H41N3O4/c1-21(2)25-10-8-11-26(18-25)23(4)33-20-30(36)29-17-24-9-7-12-28(16-24)38-13-5-6-14-39-31-19-27(32(37)35-29)15-22(3)34-31/h7-12,15-16,18-19,21,23,29-30,33,36H,5-6,13-14,17,20H2,1-4H3,(H,35,37)/t23?,29-,30+/m0/s1
• InChIKey: WRDFTFAHALVDPT-XSJQRQGXSA-N
• XLogP: 5.12
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[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-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (CID 46225203) is (4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[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-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[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-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC(C)c1cccc(C(C)C)c1)NC2=O.

What is the InChIKey of (4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?

The InChIKey is WRDFTFAHALVDPT-XSJQRQGXSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-21(2)25-10-8-11-26(18-25)23(4)33-20-30(36)29-17-24-9-7-12-28(16-24)38-13-5-6-14-39-31-19-27(32(37)35-29)15-22(3)34-31/h7-12,15-16,18-19,21,23,29-30,33,36H,5-6,13-14,17,20H2,1-4H3,(H,35,37)/t23?,29-,30+/m0/s1.

What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?

(4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one has a molecular weight of 531.70 g/mol, XLogP of 5.12, 6 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-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is sourced from PubChem (CID 46225203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).