19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione

C41H33N3O4 — CID 70688043

IUPAC19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione
SMILESO=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2cccc(n2)COc2cccc1c2
InChIInChI=1S/C41H33N3O4/c45-40-34-7-2-11-38(22-34)47-26-36-9-4-10-37(44-36)27-48-39-12-3-8-35(23-39)41(46)43-25-29-15-19-31(20-16-29)33-6-1-5-32(21-33)30-17-13-28(14-18-30)24-42-40/h1-23H,24-27H2,(H,42,45)(H,43,46)
InChIKeyLGLZRJKOGOWAIF-UHFFFAOYSA-N
MW631.73 g/mol
LogP7.75
Rot. Bonds

About 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione

19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione (PubChem CID 70688043) has the molecular formula C41H33N3O4 and a molecular weight of 631.73 g/mol. Its IUPAC name is 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione.

Molecular Properties

Compound Name19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione
PubChem CID70688043
Molecular FormulaC41H33N3O4
Molecular Weight631.73 g/mol
Exact Mass631.25
IUPAC Name19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione
SMILESO=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2cccc(n2)COc2cccc1c2
InChIInChI=1S/C41H33N3O4/c45-40-34-7-2-11-38(22-34)47-26-36-9-4-10-37(44-36)27-48-39-12-3-8-35(23-39)41(46)43-25-29-15-19-31(20-16-29)33-6-1-5-32(21-33)30-17-13-28(14-18-30)24-42-40/h1-23H,24-27H2,(H,42,45)(H,43,46)
InChIKeyLGLZRJKOGOWAIF-UHFFFAOYSA-N
XLogP7.75
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-{[7-(Quinolin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 9891157
4-{(E)-2-[({[2,4-Dimethyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; hydrochloride
CID 10745254
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45259996
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45260041
4-((E)-2-{[2'',4''-Dimethyl-3''-(2-methyl-quinolin-8-yloxymethyl)-biphenyl-2-ylmethyl]-carbamoyl}-vinyl)-N-methyl-benzamide
CID 9894265
4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 10626599
N-Methyl-4-{(E)-2-[({methyl-[2-methyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-carbamoyl}-methyl)-carbamoyl]-vinyl}-benzamide
CID 10744917
3-({2-[6-(Quinolin-2-ylmethoxy)-naphthalen-2-yl]-propionylamino}-methyl)-benzoic acid
CID 44352422
4-({2-[6-(Quinolin-2-ylmethoxy)-naphthalen-2-yl]-propionylamino}-methyl)-benzoic acid
CID 44352424
(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one
CID 46190732
4-(4-(4-(Quinolin-2-ylmethoxy)benzylcarbamoyl)phenyl)butanoic acid
CID 44352142
4-(2-{[7-(5-Phenyl-pyridin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 44352316

Frequently Asked Questions

What is the IUPAC name of 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione?
The IUPAC name of 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione (CID 70688043) is 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione.
What is the SMILES notation for 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione?
The canonical SMILES for 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione is O=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2cccc(n2)COc2cccc1c2.
What is the InChIKey of 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione?
The InChIKey is LGLZRJKOGOWAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3O4/c45-40-34-7-2-11-38(22-34)47-26-36-9-4-10-37(44-36)27-48-39-12-3-8-35(23-39)41(46)43-25-29-15-19-31(20-16-29)33-6-1-5-32(21-33)30-17-13-28(14-18-30)24-42-40/h1-23H,24-27H2,(H,42,45)(H,43,46).
What are the key properties of 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione?
19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione has a molecular weight of 631.73 g/mol, XLogP of 7.75, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19,27-dioxa-12,34,42-triazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione is sourced from PubChem (CID 70688043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).