(17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate

C35H34N6O6 — CID 58993385

IUPAC(17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(OC(=O)N1CCN(C(=O)CN2CCCC2)CC1)C(O)C3
InChIInChI=1S/C35H34N6O6/c42-24-17-40-22-9-3-1-7-20(22)27-29-30(34(45)36-33(29)44)28-21-8-2-4-10-23(21)41(32(28)31(27)40)18-25(24)47-35(46)39-15-13-38(14-16-39)26(43)19-37-11-5-6-12-37/h1-4,7-10,24-25,42H,5-6,11-19H2,(H,36,44,45)
InChIKeyNXCUDNSHMCOVGB-UHFFFAOYSA-N
MW634.69 g/mol
LogP2.91
Rot. Bonds3

About (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate

(17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate (PubChem CID 58993385) has the molecular formula C35H34N6O6 and a molecular weight of 634.69 g/mol. Its IUPAC name is (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate
PubChem CID58993385
Molecular FormulaC35H34N6O6
Molecular Weight634.69 g/mol
Exact Mass634.25
IUPAC Name(17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(OC(=O)N1CCN(C(=O)CN2CCCC2)CC1)C(O)C3
InChIInChI=1S/C35H34N6O6/c42-24-17-40-22-9-3-1-7-20(22)27-29-30(34(45)36-33(29)44)28-21-8-2-4-10-23(21)41(32(28)31(27)40)18-25(24)47-35(46)39-15-13-38(14-16-39)26(43)19-37-11-5-6-12-37/h1-4,7-10,24-25,42H,5-6,11-19H2,(H,36,44,45)
InChIKeyNXCUDNSHMCOVGB-UHFFFAOYSA-N
XLogP2.91
TPSA129.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.69
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate?
The IUPAC name of (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate (CID 58993385) is (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate.
What is the SMILES notation for (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate?
The canonical SMILES for (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate is O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(OC(=O)N1CCN(C(=O)CN2CCCC2)CC1)C(O)C3.
What is the InChIKey of (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate?
The InChIKey is NXCUDNSHMCOVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O6/c42-24-17-40-22-9-3-1-7-20(22)27-29-30(34(45)36-33(29)44)28-21-8-2-4-10-23(21)41(32(28)31(27)40)18-25(24)47-35(46)39-15-13-38(14-16-39)26(43)19-37-11-5-6-12-37/h1-4,7-10,24-25,42H,5-6,11-19H2,(H,36,44,45).
What are the key properties of (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate?
(17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate has a molecular weight of 634.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-3,5-dioxo-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-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 58993385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).