23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one

C38H47N5O8 — CID 172673646

IUPAC23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
SMILESCOc1ccc2cc1-c1cc3c(c(c1)OCCCCN(C(=O)CC1C(=O)NCCN1C(C)C)CCCNC2=O)OCCN(C(=O)c1ccco1)C3
InChIInChI=1S/C38H47N5O8/c1-25(2)43-15-12-40-37(46)30(43)23-34(44)41-13-4-5-17-50-33-22-27(29-21-26(9-10-31(29)48-3)36(45)39-11-7-14-41)20-28-24-42(16-19-51-35(28)33)38(47)32-8-6-18-49-32/h6,8-10,18,20-22,25,30H,4-5,7,11-17,19,23-24H2,1-3H3,(H,39,45)(H,40,46)
InChIKeyCBILOOHNHFHOQD-UHFFFAOYSA-N
MW701.82 g/mol
LogP3.71
Rot. Bonds5

About 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one

23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one (PubChem CID 172673646) has the molecular formula C38H47N5O8 and a molecular weight of 701.82 g/mol. Its IUPAC name is 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one.

Molecular Properties

Compound Name23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
PubChem CID172673646
Molecular FormulaC38H47N5O8
Molecular Weight701.82 g/mol
Exact Mass701.34
IUPAC Name23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
SMILESCOc1ccc2cc1-c1cc3c(c(c1)OCCCCN(C(=O)CC1C(=O)NCCN1C(C)C)CCCNC2=O)OCCN(C(=O)c1ccco1)C3
InChIInChI=1S/C38H47N5O8/c1-25(2)43-15-12-40-37(46)30(43)23-34(44)41-13-4-5-17-50-33-22-27(29-21-26(9-10-31(29)48-3)36(45)39-11-7-14-41)20-28-24-42(16-19-51-35(28)33)38(47)32-8-6-18-49-32/h6,8-10,18,20-22,25,30H,4-5,7,11-17,19,23-24H2,1-3H3,(H,39,45)(H,40,46)
InChIKeyCBILOOHNHFHOQD-UHFFFAOYSA-N
XLogP3.71
TPSA142.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.82
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one with MolForge

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Related Compounds

23-(furan-2-carbonyl)-3-methoxy-13-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172663904
3-methoxy-12-(1-methylimidazole-4-carbonyl)-23-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172661587
N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide
CID 172666346
3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172663886
(3R)-4-benzyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 26333955
(10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162630137
5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one
CID 172666351
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
(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
1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 26274815
(10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162627759
(10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162627953

Frequently Asked Questions

What is the IUPAC name of 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one?
The IUPAC name of 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one (CID 172673646) is 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one.
What is the SMILES notation for 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one?
The canonical SMILES for 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one is COc1ccc2cc1-c1cc3c(c(c1)OCCCCN(C(=O)CC1C(=O)NCCN1C(C)C)CCCNC2=O)OCCN(C(=O)c1ccco1)C3.
What is the InChIKey of 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one?
The InChIKey is CBILOOHNHFHOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O8/c1-25(2)43-15-12-40-37(46)30(43)23-34(44)41-13-4-5-17-50-33-22-27(29-21-26(9-10-31(29)48-3)36(45)39-11-7-14-41)20-28-24-42(16-19-51-35(28)33)38(47)32-8-6-18-49-32/h6,8-10,18,20-22,25,30H,4-5,7,11-17,19,23-24H2,1-3H3,(H,39,45)(H,40,46).
What are the key properties of 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one?
23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one has a molecular weight of 701.82 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one is sourced from PubChem (CID 172673646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).