8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide

C34H38ClN5O5 — CID 172651987

IUPAC8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide
SMILESCCCCC(=O)NCCNc1ccc(NC(=O)c2cc(=O)c3ccc(O)c(CN4CCN(c5ccc(Cl)cc5)CC4)c3o2)cc1
InChIInChI=1S/C34H38ClN5O5/c1-2-3-4-32(43)37-16-15-36-24-7-9-25(10-8-24)38-34(44)31-21-30(42)27-13-14-29(41)28(33(27)45-31)22-39-17-19-40(20-18-39)26-11-5-23(35)6-12-26/h5-14,21,36,41H,2-4,15-20,22H2,1H3,(H,37,43)(H,38,44)
InChIKeyUAYKEKGIULQZJT-UHFFFAOYSA-N
MW632.16 g/mol
LogP5.44
Rot. Bonds12

About 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide

8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide (PubChem CID 172651987) has the molecular formula C34H38ClN5O5 and a molecular weight of 632.16 g/mol. Its IUPAC name is 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide.

Molecular Properties

Compound Name8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide
PubChem CID172651987
Molecular FormulaC34H38ClN5O5
Molecular Weight632.16 g/mol
Exact Mass631.26
IUPAC Name8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide
SMILESCCCCC(=O)NCCNc1ccc(NC(=O)c2cc(=O)c3ccc(O)c(CN4CCN(c5ccc(Cl)cc5)CC4)c3o2)cc1
InChIInChI=1S/C34H38ClN5O5/c1-2-3-4-32(43)37-16-15-36-24-7-9-25(10-8-24)38-34(44)31-21-30(42)27-13-14-29(41)28(33(27)45-31)22-39-17-19-40(20-18-39)26-11-5-23(35)6-12-26/h5-14,21,36,41H,2-4,15-20,22H2,1H3,(H,37,43)(H,38,44)
InChIKeyUAYKEKGIULQZJT-UHFFFAOYSA-N
XLogP5.44
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide?
The IUPAC name of 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide (CID 172651987) is 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide.
What is the SMILES notation for 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide?
The canonical SMILES for 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide is CCCCC(=O)NCCNc1ccc(NC(=O)c2cc(=O)c3ccc(O)c(CN4CCN(c5ccc(Cl)cc5)CC4)c3o2)cc1.
What is the InChIKey of 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide?
The InChIKey is UAYKEKGIULQZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O5/c1-2-3-4-32(43)37-16-15-36-24-7-9-25(10-8-24)38-34(44)31-21-30(42)27-13-14-29(41)28(33(27)45-31)22-39-17-19-40(20-18-39)26-11-5-23(35)6-12-26/h5-14,21,36,41H,2-4,15-20,22H2,1H3,(H,37,43)(H,38,44).
What are the key properties of 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide?
8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide has a molecular weight of 632.16 g/mol, XLogP of 5.44, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-hydroxy-4-oxo-N-[4-[2-(pentanoylamino)ethylamino]phenyl]chromene-2-carboxamide is sourced from PubChem (CID 172651987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).