16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C34H40N8O6S — CID 138809550

IUPAC16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCSCCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(C)nc4onc(C)c24)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C34H40N8O6S/c1-21-16-25(30-22(2)39-48-33(30)38-21)34(46)40-13-11-36-28(44)19-41-20-37-31-26(41)8-12-42(29(45)9-15-49-3)32(31)23-6-4-7-24(17-23)47-14-5-10-35-27(43)18-40/h4,6-7,16-17,20,32H,5,8-15,18-19H2,1-3H3,(H,35,43)(H,36,44)
InChIKeyNIQGRXZHMNNDCJ-UHFFFAOYSA-N
MW688.81 g/mol
LogP2.42
Rot. Bonds4

About 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138809550) has the molecular formula C34H40N8O6S and a molecular weight of 688.81 g/mol. Its IUPAC name is 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID138809550
Molecular FormulaC34H40N8O6S
Molecular Weight688.81 g/mol
Exact Mass688.28
IUPAC Name16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCSCCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(C)nc4onc(C)c24)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C34H40N8O6S/c1-21-16-25(30-22(2)39-48-33(30)38-21)34(46)40-13-11-36-28(44)19-41-20-37-31-26(41)8-12-42(29(45)9-15-49-3)32(31)23-6-4-7-24(17-23)47-14-5-10-35-27(43)18-40/h4,6-7,16-17,20,32H,5,8-15,18-19H2,1-3H3,(H,35,43)(H,36,44)
InChIKeyNIQGRXZHMNNDCJ-UHFFFAOYSA-N
XLogP2.42
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Related Compounds

6-(2,5-dimethylfuran-3-yl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46528273
6-(2,5-dimethylfuran-3-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55501294
3-{[1-(difluoromethyl)-5-methyl-1H-pyrrol-2-yl]carbonyl}-16-[(3-methyl-5-isoxazolyl)acetyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139599445
[4-(3-Methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 16740902
3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide
CID 68872118
3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]benzamide
CID 68872119
3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 68872340
3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide
CID 68875321
4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide
CID 171638515
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24591146
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24660652
N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 25405811

Frequently Asked Questions

What is the IUPAC name of 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138809550) is 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is CSCCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(C)nc4onc(C)c24)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is NIQGRXZHMNNDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O6S/c1-21-16-25(30-22(2)39-48-33(30)38-21)34(46)40-13-11-36-28(44)19-41-20-37-31-26(41)8-12-42(29(45)9-15-49-3)32(31)23-6-4-7-24(17-23)47-14-5-10-35-27(43)18-40/h4,6-7,16-17,20,32H,5,8-15,18-19H2,1-3H3,(H,35,43)(H,36,44).
What are the key properties of 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 688.81 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-(3-methylsulfanylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138809550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).