(10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one

C33H50N4O4 — CID 68846371

IUPAC(10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
SMILESCOCc1cc2cc(n1)NCCCCOCC[C@@H](C)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CC1)NC2=O
InChIInChI=1S/C33H50N4O4/c1-23-11-16-41-15-7-6-14-34-30-19-24(18-27(36-30)22-40-5)31(39)37-28(17-23)29(38)21-35-33(12-13-33)26-10-8-9-25(20-26)32(2,3)4/h8-10,18-20,23,28-29,35,38H,6-7,11-17,21-22H2,1-5H3,(H,34,36)(H,37,39)/t23-,28+,29-/m1/s1
InChIKeyARTXFSUPESUEQC-LDVROUIZSA-N
MW566.79 g/mol
LogP4.90
Rot. Bonds7

About (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one

(10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one (PubChem CID 68846371) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one.

Molecular Properties

Compound Name(10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
PubChem CID68846371
Molecular FormulaC33H50N4O4
Molecular Weight566.79 g/mol
Exact Mass566.38
IUPAC Name(10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
SMILESCOCc1cc2cc(n1)NCCCCOCC[C@@H](C)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CC1)NC2=O
InChIInChI=1S/C33H50N4O4/c1-23-11-16-41-15-7-6-14-34-30-19-24(18-27(36-30)22-40-5)31(39)37-28(17-23)29(38)21-35-33(12-13-33)26-10-8-9-25(20-26)32(2,3)4/h8-10,18-20,23,28-29,35,38H,6-7,11-17,21-22H2,1-5H3,(H,34,36)(H,37,39)/t23-,28+,29-/m1/s1
InChIKeyARTXFSUPESUEQC-LDVROUIZSA-N
XLogP4.90
TPSA104.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.79
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one with MolForge

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Related Compounds

(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
CID 69224554
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225198
(4S,13Z)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
CID 87402218
(S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-18-methoxy-15-methyl-3,15,17-triaza-tricyclo[14.3.1.1*6,10*]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
CID 69224459
(2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide
CID 69227077
(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
CID 166612079
(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
CID 166612081
(9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one
CID 166612083
(4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
CID 67441984
(4S)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
CID 67441986
(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one
CID 166612082
(4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one
CID 146048104

Frequently Asked Questions

What is the IUPAC name of (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one?
The IUPAC name of (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one (CID 68846371) is (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one.
What is the SMILES notation for (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one?
The canonical SMILES for (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one is COCc1cc2cc(n1)NCCCCOCC[C@@H](C)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CC1)NC2=O.
What is the InChIKey of (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one?
The InChIKey is ARTXFSUPESUEQC-LDVROUIZSA-N. The full InChI is InChI=1S/C33H50N4O4/c1-23-11-16-41-15-7-6-14-34-30-19-24(18-27(36-30)22-40-5)31(39)37-28(17-23)29(38)21-35-33(12-13-33)26-10-8-9-25(20-26)32(2,3)4/h8-10,18-20,23,28-29,35,38H,6-7,11-17,21-22H2,1-5H3,(H,34,36)(H,37,39)/t23-,28+,29-/m1/s1.
What are the key properties of (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one?
(10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one has a molecular weight of 566.79 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one is sourced from PubChem (CID 68846371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).