4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide

C32H32N4O5 — CID 118884644

IUPAC4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide
SMILESCCCN1CC(=O)N2Cc3c(c4cc(OCc5ccccc5)ccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIInChI=1S/C32H32N4O5/c1-2-14-34-19-30(37)36-18-29-26(16-28(36)32(34)39)25-15-24(41-20-22-6-4-3-5-7-22)12-13-27(25)35(29)17-21-8-10-23(11-9-21)31(38)33-40/h3-13,15,28,40H,2,14,16-20H2,1H3,(H,33,38)
InChIKeyVVCXAKKEGUUHDB-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.89
Rot. Bonds8

About 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide

4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide (PubChem CID 118884644) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide
PubChem CID118884644
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Name4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide
SMILESCCCN1CC(=O)N2Cc3c(c4cc(OCc5ccccc5)ccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIInChI=1S/C32H32N4O5/c1-2-14-34-19-30(37)36-18-29-26(16-28(36)32(34)39)25-15-24(41-20-22-6-4-3-5-7-22)12-13-27(25)35(29)17-21-8-10-23(11-9-21)31(38)33-40/h3-13,15,28,40H,2,14,16-20H2,1H3,(H,33,38)
InChIKeyVVCXAKKEGUUHDB-UHFFFAOYSA-N
XLogP3.89
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide (CID 118884644) is 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide is CCCN1CC(=O)N2Cc3c(c4cc(OCc5ccccc5)ccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O.
What is the InChIKey of 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide?
The InChIKey is VVCXAKKEGUUHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-2-14-34-19-30(37)36-18-29-26(16-28(36)32(34)39)25-15-24(41-20-22-6-4-3-5-7-22)12-13-27(25)35(29)17-21-8-10-23(11-9-21)31(38)33-40/h3-13,15,28,40H,2,14,16-20H2,1H3,(H,33,38).
What are the key properties of 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide?
4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide has a molecular weight of 552.63 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,7-dioxo-13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)methyl]-N-hydroxybenzamide is sourced from PubChem (CID 118884644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).