(4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

C33H44N4O3 — CID 166612139

IUPAC(4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCC(C)Cc1cncc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCNc3cccc(c3)C(=O)N2)c1
InChIInChI=1S/C33H44N4O3/c1-23(2)15-25-16-27(21-34-20-25)33(3,4)36-22-31(38)30-18-24-9-7-12-29(17-24)40-14-6-5-13-35-28-11-8-10-26(19-28)32(39)37-30/h7-12,16-17,19-21,23,30-31,35-36,38H,5-6,13-15,18,22H2,1-4H3,(H,37,39)/t30-,31+/m0/s1
InChIKeyQEUXZWLWIYVGJS-IOWSJCHKSA-N
MW544.74 g/mol
LogP5.09
Rot. Bonds7

About (4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

(4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (PubChem CID 166612139) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-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-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
PubChem CID166612139
Molecular FormulaC33H44N4O3
Molecular Weight544.74 g/mol
Exact Mass544.34
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCC(C)Cc1cncc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCNc3cccc(c3)C(=O)N2)c1
InChIInChI=1S/C33H44N4O3/c1-23(2)15-25-16-27(21-34-20-25)33(3,4)36-22-31(38)30-18-24-9-7-12-29(17-24)40-14-6-5-13-35-28-11-8-10-26(19-28)32(39)37-30/h7-12,16-17,19-21,23,30-31,35-36,38H,5-6,13-15,18,22H2,1-4H3,(H,37,39)/t30-,31+/m0/s1
InChIKeyQEUXZWLWIYVGJS-IOWSJCHKSA-N
XLogP5.09
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-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-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (CID 166612139) is (4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-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-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-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-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is CC(C)Cc1cncc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCNc3cccc(c3)C(=O)N2)c1.
What is the InChIKey of (4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The InChIKey is QEUXZWLWIYVGJS-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H44N4O3/c1-23(2)15-25-16-27(21-34-20-25)33(3,4)36-22-31(38)30-18-24-9-7-12-29(17-24)40-14-6-5-13-35-28-11-8-10-26(19-28)32(39)37-30/h7-12,16-17,19-21,23,30-31,35-36,38H,5-6,13-15,18,22H2,1-4H3,(H,37,39)/t30-,31+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
(4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one has a molecular weight of 544.74 g/mol, XLogP of 5.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-hydroxy-2-[2-[5-(2-methylpropyl)-3-pyridinyl]propan-2-ylamino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is sourced from PubChem (CID 166612139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).