3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one

C31H30N4O5 — CID 169415341

IUPAC3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
SMILESCCc1nc(C)c(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)c2cncc(c2)O4)o1
InChIInChI=1S/C31H30N4O5/c1-3-27-34-19(2)29(40-27)31(37)35-12-10-20-14-24-8-9-26(20)28(35)21-6-4-7-23(15-21)38-13-5-11-33-30(36)22-16-25(39-24)18-32-17-22/h4,6-9,14-18,28H,3,5,10-13H2,1-2H3,(H,33,36)
InChIKeyXVBXPTXRBHITJG-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.03
Rot. Bonds2

About 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one

3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one (PubChem CID 169415341) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one.

Molecular Properties

Compound Name3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
PubChem CID169415341
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
SMILESCCc1nc(C)c(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)c2cncc(c2)O4)o1
InChIInChI=1S/C31H30N4O5/c1-3-27-34-19(2)29(40-27)31(37)35-12-10-20-14-24-8-9-26(20)28(35)21-6-4-7-23(15-21)38-13-5-11-33-30(36)22-16-25(39-24)18-32-17-22/h4,6-9,14-18,28H,3,5,10-13H2,1-2H3,(H,33,36)
InChIKeyXVBXPTXRBHITJG-UHFFFAOYSA-N
XLogP5.03
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one with MolForge

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Related Compounds

3-(pyrimidine-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
CID 169416311
3-(cyclopropanecarbonyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411728
3-[3-(aminomethyl)benzoyl]-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131927885
10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171709056
15-hydroxy-3-[4-(morpholine-4-carbonyl)benzoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131945700
15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131890543
10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171713102
3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
CID 131943642
3-(2,4-difluoro-3-methoxybenzoyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169417393
3-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
CID 131898473
3-(2-amino-1,3-benzothiazole-5-carbonyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169411163
10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171713107

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one?
The IUPAC name of 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one (CID 169415341) is 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one.
What is the SMILES notation for 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one?
The canonical SMILES for 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one is CCc1nc(C)c(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)c2cncc(c2)O4)o1.
What is the InChIKey of 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one?
The InChIKey is XVBXPTXRBHITJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-3-27-34-19(2)29(40-27)31(37)35-12-10-20-14-24-8-9-26(20)28(35)21-6-4-7-23(15-21)38-13-5-11-33-30(36)22-16-25(39-24)18-32-17-22/h4,6-9,14-18,28H,3,5,10-13H2,1-2H3,(H,33,36).
What are the key properties of 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one?
3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one has a molecular weight of 538.60 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one is sourced from PubChem (CID 169415341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).