1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione

C39H43N5O9 — CID 137343282

IUPAC1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione
SMILESCOc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)CCc3c(C)nc(=O)[nH]c3C)CC1)C(=O)NC2
InChIInChI=1S/C39H43N5O9/c1-24-30(25(2)43-38(48)42-24)11-14-35(45)44-18-15-39(16-19-44)37(47)41-23-26-5-12-31(33(21-26)49-3)52-32-13-6-27(22-34(32)50-4)36(46)40-17-20-51-28-7-9-29(53-39)10-8-28/h5-10,12-13,21-22H,11,14-20,23H2,1-4H3,(H,40,46)(H,41,47)(H,42,43,48)
InChIKeyIEVMRLOHVWBGQF-UHFFFAOYSA-N
MW725.80 g/mol
LogP4.01
Rot. Bonds5

About 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione

1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione (PubChem CID 137343282) has the molecular formula C39H43N5O9 and a molecular weight of 725.80 g/mol. Its IUPAC name is 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione.

Molecular Properties

Compound Name1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione
PubChem CID137343282
Molecular FormulaC39H43N5O9
Molecular Weight725.80 g/mol
Exact Mass725.31
IUPAC Name1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione
SMILESCOc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)CCc3c(C)nc(=O)[nH]c3C)CC1)C(=O)NC2
InChIInChI=1S/C39H43N5O9/c1-24-30(25(2)43-38(48)42-24)11-14-35(45)44-18-15-39(16-19-44)37(47)41-23-26-5-12-31(33(21-26)49-3)52-32-13-6-27(22-34(32)50-4)36(46)40-17-20-51-28-7-9-29(53-39)10-8-28/h5-10,12-13,21-22H,11,14-20,23H2,1-4H3,(H,40,46)(H,41,47)(H,42,43,48)
InChIKeyIEVMRLOHVWBGQF-UHFFFAOYSA-N
XLogP4.01
TPSA170.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.80
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-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

4,23-dimethoxy-1'-(oxolane-3-carbonyl)spiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione
CID 137337089
2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide
CID 138384407
9-fluoro-14-methoxy-1'-(oxane-4-carbonyl)spiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-4,18-dione
CID 138383174
4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione
CID 138382434
4,23-dimethoxy-1'-(oxan-4-ylsulfonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione
CID 138382378
5-[3-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 95721623
(5R)-2-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97146542
14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
CID 135089830
4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
CID 75437393
(3R,8R)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170505068
5-[3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 170509496
4,6-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrimidin-2-one
CID 60675896

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione?
The IUPAC name of 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione (CID 137343282) is 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione.
What is the SMILES notation for 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione?
The canonical SMILES for 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione is COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)CCc3c(C)nc(=O)[nH]c3C)CC1)C(=O)NC2.
What is the InChIKey of 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione?
The InChIKey is IEVMRLOHVWBGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O9/c1-24-30(25(2)43-38(48)42-24)11-14-35(45)44-18-15-39(16-19-44)37(47)41-23-26-5-12-31(33(21-26)49-3)52-32-13-6-27(22-34(32)50-4)36(46)40-17-20-51-28-7-9-29(53-39)10-8-28/h5-10,12-13,21-22H,11,14-20,23H2,1-4H3,(H,40,46)(H,41,47)(H,42,43,48).
What are the key properties of 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione?
1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione has a molecular weight of 725.80 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-4,23-dimethoxyspiro[2,11,16-trioxa-8,19-diazatetracyclo[19.2.2.23,6.212,15]nonacosa-1(23),3,5,12(27),13,15(26),21,24,28-nonaene-17,4'-piperidine]-7,18-dione is sourced from PubChem (CID 137343282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).