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

C35H41N3O10S — CID 138382378

IUPAC4,23-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
SMILESCOc1cc2ccc1CNC(=O)C1(CCN(S(=O)(=O)C3CCOCC3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2
InChIInChI=1S/C35H41N3O10S/c1-43-30-10-4-24-21-32(30)47-28-5-3-25(31(22-28)44-2)23-37-34(40)35(48-27-8-6-26(7-9-27)46-20-15-36-33(24)39)13-16-38(17-14-35)49(41,42)29-11-18-45-19-12-29/h3-10,21-22,29H,11-20,23H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyKCRREVKOUDGKDY-UHFFFAOYSA-N
MW695.79 g/mol
LogP3.66
Rot. Bonds4

About 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

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 (PubChem CID 138382378) has the molecular formula C35H41N3O10S and a molecular weight of 695.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,23-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
PubChem CID138382378
Molecular FormulaC35H41N3O10S
Molecular Weight695.79 g/mol
Exact Mass695.25
IUPAC Name4,23-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
SMILESCOc1cc2ccc1CNC(=O)C1(CCN(S(=O)(=O)C3CCOCC3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2
InChIInChI=1S/C35H41N3O10S/c1-43-30-10-4-24-21-32(30)47-28-5-3-25(31(22-28)44-2)23-37-34(40)35(48-27-8-6-26(7-9-27)46-20-15-36-33(24)39)13-16-38(17-14-35)49(41,42)29-11-18-45-19-12-29/h3-10,21-22,29H,11-20,23H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyKCRREVKOUDGKDY-UHFFFAOYSA-N
XLogP3.66
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.79
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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'-(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
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
(18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone
CID 154567341
(18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride
CID 154921977
(6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137341141
(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154567861
(3S,8R)-6-ethylsulfonyl-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 171387178
(3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164690052
3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile
CID 163309599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ccc1CNC(=O)C1(CCN(S(=O)(=O)C3CCOCC3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2.
What is the InChIKey of 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?
The InChIKey is KCRREVKOUDGKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O10S/c1-43-30-10-4-24-21-32(30)47-28-5-3-25(31(22-28)44-2)23-37-34(40)35(48-27-8-6-26(7-9-27)46-20-15-36-33(24)39)13-16-38(17-14-35)49(41,42)29-11-18-45-19-12-29/h3-10,21-22,29H,11-20,23H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of 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?
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 has a molecular weight of 695.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138382378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).