(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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

C33H41N3O4 — CID 46191766

IUPAC(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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
SMILESCc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O
InChIInChI=1S/C33H41N3O4/c1-22(2)25-9-7-10-27(19-25)33(12-13-33)34-21-30(37)29-18-24-8-6-11-28(17-24)39-14-4-5-15-40-31-20-26(32(38)36-29)16-23(3)35-31/h6-11,16-17,19-20,22,29-30,34,37H,4-5,12-15,18,21H2,1-3H3,(H,36,38)/t29-,30+/m0/s1
InChIKeyDLWWAEZPTACWPK-XZWHSSHBSA-N
MW543.71 g/mol
LogP5.05
Rot. Bonds6

About (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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)cyclopropyl]amino]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 46191766) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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)cyclopropyl]amino]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 CID46191766
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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
SMILESCc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O
InChIInChI=1S/C33H41N3O4/c1-22(2)25-9-7-10-27(19-25)33(12-13-33)34-21-30(37)29-18-24-8-6-11-28(17-24)39-14-4-5-15-40-31-20-26(32(38)36-29)16-23(3)35-31/h6-11,16-17,19-20,22,29-30,34,37H,4-5,12-15,18,21H2,1-3H3,(H,36,38)/t29-,30+/m0/s1
InChIKeyDLWWAEZPTACWPK-XZWHSSHBSA-N
XLogP5.05
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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)cyclopropyl]amino]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 46191766) is (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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)cyclopropyl]amino]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)cyclopropyl]amino]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)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O.
What is the InChIKey of (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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 DLWWAEZPTACWPK-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-22(2)25-9-7-10-27(19-25)33(12-13-33)34-21-30(37)29-18-24-8-6-11-28(17-24)39-14-4-5-15-40-31-20-26(32(38)36-29)16-23(3)35-31/h6-11,16-17,19-20,22,29-30,34,37H,4-5,12-15,18,21H2,1-3H3,(H,36,38)/t29-,30+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]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)cyclopropyl]amino]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 543.71 g/mol, XLogP of 5.05, 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)cyclopropyl]amino]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 46191766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).