3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione

C32H30N4O6 — CID 155813715

IUPAC3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
SMILESCC12OC(CC(O)C1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(CCN1CCOCC1)C4=O
InChIInChI=1S/C32H30N4O6/c1-32-29(38)21(37)16-22(42-32)35-19-8-4-2-6-17(19)23-25-26(24-18-7-3-5-9-20(18)36(32)28(24)27(23)35)31(40)34(30(25)39)11-10-33-12-14-41-15-13-33/h2-9,21-22,29,37-38H,10-16H2,1H3
InChIKeyDXBAQAMYLCKDOJ-UHFFFAOYSA-N
MW566.61 g/mol
LogP3.16
Rot. Bonds3

About 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione

3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione (PubChem CID 155813715) has the molecular formula C32H30N4O6 and a molecular weight of 566.61 g/mol. Its IUPAC name is 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione.

Molecular Properties

Compound Name3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
PubChem CID155813715
Molecular FormulaC32H30N4O6
Molecular Weight566.61 g/mol
Exact Mass566.22
IUPAC Name3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
SMILESCC12OC(CC(O)C1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(CCN1CCOCC1)C4=O
InChIInChI=1S/C32H30N4O6/c1-32-29(38)21(37)16-22(42-32)35-19-8-4-2-6-17(19)23-25-26(24-18-7-3-5-9-20(18)36(32)28(24)27(23)35)31(40)34(30(25)39)11-10-33-12-14-41-15-13-33/h2-9,21-22,29,37-38H,10-16H2,1H3
InChIKeyDXBAQAMYLCKDOJ-UHFFFAOYSA-N
XLogP3.16
TPSA109.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
The IUPAC name of 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione (CID 155813715) is 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione.
What is the SMILES notation for 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
The canonical SMILES for 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione is CC12OC(CC(O)C1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(CCN1CCOCC1)C4=O.
What is the InChIKey of 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
The InChIKey is DXBAQAMYLCKDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O6/c1-32-29(38)21(37)16-22(42-32)35-19-8-4-2-6-17(19)23-25-26(24-18-7-3-5-9-20(18)36(32)28(24)27(23)35)31(40)34(30(25)39)11-10-33-12-14-41-15-13-33/h2-9,21-22,29,37-38H,10-16H2,1H3.
What are the key properties of 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione has a molecular weight of 566.61 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-methyl-17-(2-morpholin-4-ylethyl)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione is sourced from PubChem (CID 155813715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).