16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

C31H29N5O6 — CID 58993401

IUPAC16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)(C(=O)N1CCN(CCO)CC1)C(O)C3
InChIInChI=1S/C31H29N5O6/c37-14-13-33-9-11-34(12-10-33)30(41)31(42)16-36-20-8-4-2-6-18(20)23-25-24(28(39)32-29(25)40)22-17-5-1-3-7-19(17)35(15-21(31)38)26(22)27(23)36/h1-8,21,37-38,42H,9-16H2,(H,32,39,40)
InChIKeyLQUCSFHQIHKMFZ-UHFFFAOYSA-N
MW567.60 g/mol
LogP1.03
Rot. Bonds3

About 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione (PubChem CID 58993401) has the molecular formula C31H29N5O6 and a molecular weight of 567.60 g/mol. Its IUPAC name is 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione.

Molecular Properties

Compound Name16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
PubChem CID58993401
Molecular FormulaC31H29N5O6
Molecular Weight567.60 g/mol
Exact Mass567.21
IUPAC Name16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)(C(=O)N1CCN(CCO)CC1)C(O)C3
InChIInChI=1S/C31H29N5O6/c37-14-13-33-9-11-34(12-10-33)30(41)31(42)16-36-20-8-4-2-6-18(20)23-25-24(28(39)32-29(25)40)22-17-5-1-3-7-19(17)35(15-21(31)38)26(22)27(23)36/h1-8,21,37-38,42H,9-16H2,(H,32,39,40)
InChIKeyLQUCSFHQIHKMFZ-UHFFFAOYSA-N
XLogP1.03
TPSA140.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?
The IUPAC name of 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione (CID 58993401) is 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione.
What is the SMILES notation for 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?
The canonical SMILES for 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione is O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)(C(=O)N1CCN(CCO)CC1)C(O)C3.
What is the InChIKey of 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?
The InChIKey is LQUCSFHQIHKMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O6/c37-14-13-33-9-11-34(12-10-33)30(41)31(42)16-36-20-8-4-2-6-18(20)23-25-24(28(39)32-29(25)40)22-17-5-1-3-7-19(17)35(15-21(31)38)26(22)27(23)36/h1-8,21,37-38,42H,9-16H2,(H,32,39,40).
What are the key properties of 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?
16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione has a molecular weight of 567.60 g/mol, XLogP of 1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione is sourced from PubChem (CID 58993401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).