(4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one

C34H42N4O4 — CID 69228034

IUPAC(4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one
SMILESCC(C)c1ccnc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)CCCCOc3cc(cc(N4CCCC4=O)c3)C(=O)N2)c1
InChIInChI=1S/C34H42N4O4/c1-23(2)26-11-12-36-28(17-26)21-35-22-32(39)31-16-25-9-5-8-24(15-25)7-3-4-14-42-30-19-27(34(41)37-31)18-29(20-30)38-13-6-10-33(38)40/h5,8-9,11-12,15,17-20,23,31-32,35,39H,3-4,6-7,10,13-14,16,21-22H2,1-2H3,(H,37,41)/t31-,32+/m0/s1
InChIKeyYEMIEVSDXOHDCH-AJQTZOPKSA-N
MW570.73 g/mol
LogP4.54
Rot. Bonds7

About (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one

(4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one (PubChem CID 69228034) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one
PubChem CID69228034
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one
SMILESCC(C)c1ccnc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)CCCCOc3cc(cc(N4CCCC4=O)c3)C(=O)N2)c1
InChIInChI=1S/C34H42N4O4/c1-23(2)26-11-12-36-28(17-26)21-35-22-32(39)31-16-25-9-5-8-24(15-25)7-3-4-14-42-30-19-27(34(41)37-31)18-29(20-30)38-13-6-10-33(38)40/h5,8-9,11-12,15,17-20,23,31-32,35,39H,3-4,6-7,10,13-14,16,21-22H2,1-2H3,(H,37,41)/t31-,32+/m0/s1
InChIKeyYEMIEVSDXOHDCH-AJQTZOPKSA-N
XLogP4.54
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one?
The IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one (CID 69228034) is (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one is CC(C)c1ccnc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)CCCCOc3cc(cc(N4CCCC4=O)c3)C(=O)N2)c1.
What is the InChIKey of (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one?
The InChIKey is YEMIEVSDXOHDCH-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-23(2)26-11-12-36-28(17-26)21-35-22-32(39)31-16-25-9-5-8-24(15-25)7-3-4-14-42-30-19-27(34(41)37-31)18-29(20-30)38-13-6-10-33(38)40/h5,8-9,11-12,15,17-20,23,31-32,35,39H,3-4,6-7,10,13-14,16,21-22H2,1-2H3,(H,37,41)/t31-,32+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one?
(4S)-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one has a molecular weight of 570.73 g/mol, XLogP of 4.54, 7 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-[(4-propan-2-yl-2-pyridinyl)methylamino]ethyl]-18-(2-oxopyrrolidin-1-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-one is sourced from PubChem (CID 69228034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).