N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide

C39H44N4O5 — CID 171351221

IUPACN-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CN(CCCCC3CCN(Cc4ccccc4)CC3)C(=O)c3cc(=O)c4ccccc4o3)c2c1
InChIInChI=1S/C39H44N4O5/c1-47-31-14-15-34-33(23-31)30(25-41-34)16-19-40-38(45)27-43(39(46)37-24-35(44)32-12-5-6-13-36(32)48-37)20-8-7-9-28-17-21-42(22-18-28)26-29-10-3-2-4-11-29/h2-6,10-15,23-25,28,41H,7-9,16-22,26-27H2,1H3,(H,40,45)
InChIKeyLHSUEACWFJGZKG-UHFFFAOYSA-N
MW648.80 g/mol
LogP6.17
Rot. Bonds14

About N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide

N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide (PubChem CID 171351221) has the molecular formula C39H44N4O5 and a molecular weight of 648.80 g/mol. Its IUPAC name is N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide
PubChem CID171351221
Molecular FormulaC39H44N4O5
Molecular Weight648.80 g/mol
Exact Mass648.33
IUPAC NameN-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CN(CCCCC3CCN(Cc4ccccc4)CC3)C(=O)c3cc(=O)c4ccccc4o3)c2c1
InChIInChI=1S/C39H44N4O5/c1-47-31-14-15-34-33(23-31)30(25-41-34)16-19-40-38(45)27-43(39(46)37-24-35(44)32-12-5-6-13-36(32)48-37)20-8-7-9-28-17-21-42(22-18-28)26-29-10-3-2-4-11-29/h2-6,10-15,23-25,28,41H,7-9,16-22,26-27H2,1H3,(H,40,45)
InChIKeyLHSUEACWFJGZKG-UHFFFAOYSA-N
XLogP6.17
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide (CID 171351221) is N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide is COc1ccc2[nH]cc(CCNC(=O)CN(CCCCC3CCN(Cc4ccccc4)CC3)C(=O)c3cc(=O)c4ccccc4o3)c2c1.
What is the InChIKey of N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide?
The InChIKey is LHSUEACWFJGZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O5/c1-47-31-14-15-34-33(23-31)30(25-41-34)16-19-40-38(45)27-43(39(46)37-24-35(44)32-12-5-6-13-36(32)48-37)20-8-7-9-28-17-21-42(22-18-28)26-29-10-3-2-4-11-29/h2-6,10-15,23-25,28,41H,7-9,16-22,26-27H2,1H3,(H,40,45).
What are the key properties of N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide?
N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide has a molecular weight of 648.80 g/mol, XLogP of 6.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzylpiperidin-4-yl)butyl]-N-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 171351221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).