13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one

C32H31N3O5S — CID 166622593

IUPAC13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one
SMILESCc1nc(C(=O)N2CCc3cc4ccc3C2c2ccc(cc2)OCCCNC(=O)CCc2ccc(O)c(c2)O4)cs1
InChIInChI=1S/C32H31N3O5S/c1-20-34-27(19-41-20)32(38)35-15-13-23-18-25-9-10-26(23)31(35)22-5-7-24(8-6-22)39-16-2-14-33-30(37)12-4-21-3-11-28(36)29(17-21)40-25/h3,5-11,17-19,31,36H,2,4,12-16H2,1H3,(H,33,37)
InChIKeyODIROLDXZRZMKQ-UHFFFAOYSA-N
MW569.68 g/mol
LogP5.57
Rot. Bonds1

About 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one

13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one (PubChem CID 166622593) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one.

Molecular Properties

Compound Name13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one
PubChem CID166622593
Molecular FormulaC32H31N3O5S
Molecular Weight569.68 g/mol
Exact Mass569.20
IUPAC Name13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one
SMILESCc1nc(C(=O)N2CCc3cc4ccc3C2c2ccc(cc2)OCCCNC(=O)CCc2ccc(O)c(c2)O4)cs1
InChIInChI=1S/C32H31N3O5S/c1-20-34-27(19-41-20)32(38)35-15-13-23-18-25-9-10-26(23)31(35)22-5-7-24(8-6-22)39-16-2-14-33-30(37)12-4-21-3-11-28(36)29(17-21)40-25/h3,5-11,17-19,31,36H,2,4,12-16H2,1H3,(H,33,37)
InChIKeyODIROLDXZRZMKQ-UHFFFAOYSA-N
XLogP5.57
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one with MolForge

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Related Compounds

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
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
13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169421767
15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one
CID 166623383
3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169414459
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
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
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
3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169411167
3-[3-(2-aminoethoxy)benzoyl]-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169419139
3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169414060
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

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one?
The IUPAC name of 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one (CID 166622593) is 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one.
What is the SMILES notation for 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one?
The canonical SMILES for 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one is Cc1nc(C(=O)N2CCc3cc4ccc3C2c2ccc(cc2)OCCCNC(=O)CCc2ccc(O)c(c2)O4)cs1.
What is the InChIKey of 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one?
The InChIKey is ODIROLDXZRZMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-20-34-27(19-41-20)32(38)35-15-13-23-18-25-9-10-26(23)31(35)22-5-7-24(8-6-22)39-16-2-14-33-30(37)12-4-21-3-11-28(36)29(17-21)40-25/h3,5-11,17-19,31,36H,2,4,12-16H2,1H3,(H,33,37).
What are the key properties of 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one?
13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one has a molecular weight of 569.68 g/mol, XLogP of 5.57, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-3-(2-methyl-1,3-thiazole-4-carbonyl)-11,24-dioxa-3,20-diazapentacyclo[23.2.2.16,10.112,16.02,7]hentriaconta-1(27),6,8,10(31),12,14,16(30),25,28-nonaen-19-one is sourced from PubChem (CID 166622593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).