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

C35H39N3O9 — CID 137337089

IUPAC4,23-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
SMILESCOc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)C3CCOC3)CC1)C(=O)NC2
InChIInChI=1S/C35H39N3O9/c1-42-30-19-23-3-9-28(30)46-29-10-4-24(20-31(29)43-2)32(39)36-14-18-45-26-5-7-27(8-6-26)47-35(34(41)37-21-23)12-15-38(16-13-35)33(40)25-11-17-44-22-25/h3-10,19-20,25H,11-18,21-22H2,1-2H3,(H,36,39)(H,37,41)
InChIKeyWILDCKDHABTPEV-UHFFFAOYSA-N
MW645.71 g/mol
LogP3.71
Rot. Bonds3

About 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

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 (PubChem CID 137337089) has the molecular formula C35H39N3O9 and a molecular weight of 645.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,23-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
PubChem CID137337089
Molecular FormulaC35H39N3O9
Molecular Weight645.71 g/mol
Exact Mass645.27
IUPAC Name4,23-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
SMILESCOc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)C3CCOC3)CC1)C(=O)NC2
InChIInChI=1S/C35H39N3O9/c1-42-30-19-23-3-9-28(30)46-29-10-4-24(20-31(29)43-2)32(39)36-14-18-45-26-5-7-27(8-6-26)47-35(34(41)37-21-23)12-15-38(16-13-35)33(40)25-11-17-44-22-25/h3-10,19-20,25H,11-18,21-22H2,1-2H3,(H,36,39)(H,37,41)
InChIKeyWILDCKDHABTPEV-UHFFFAOYSA-N
XLogP3.71
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-(oxolan-3-yl)methanone
CID 91536341
9-[(3S)-oxolane-3-carbonyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 98895826
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
(6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131934619
5-fluoro-22-methoxy-14-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-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 135093491
(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135093832
(3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164691483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)C3CCOC3)CC1)C(=O)NC2.
What is the InChIKey of 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?
The InChIKey is WILDCKDHABTPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O9/c1-42-30-19-23-3-9-28(30)46-29-10-4-24(20-31(29)43-2)32(39)36-14-18-45-26-5-7-27(8-6-26)47-35(34(41)37-21-23)12-15-38(16-13-35)33(40)25-11-17-44-22-25/h3-10,19-20,25H,11-18,21-22H2,1-2H3,(H,36,39)(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 645.71 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137337089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).