N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide

C34H57N5O5 — CID 88929639

IUPACN-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cc2c(CC(=O)NCCNCCNCCNC)cc(=O)oc2cc1O
InChIInChI=1S/C34H57N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32(41)39-29-25-28-27(24-34(43)44-31(28)26-30(29)40)23-33(42)38-22-21-37-20-19-36-18-17-35-2/h24-26,35-37,40H,3-23H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyMPPCDFHGVPAMTP-UHFFFAOYSA-N
MW615.86 g/mol
LogP4.98
Rot. Bonds26

About N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide

N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide (PubChem CID 88929639) has the molecular formula C34H57N5O5 and a molecular weight of 615.86 g/mol. Its IUPAC name is N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide.

Molecular Properties

Compound NameN-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide
PubChem CID88929639
Molecular FormulaC34H57N5O5
Molecular Weight615.86 g/mol
Exact Mass615.44
IUPAC NameN-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cc2c(CC(=O)NCCNCCNCCNC)cc(=O)oc2cc1O
InChIInChI=1S/C34H57N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32(41)39-29-25-28-27(24-34(43)44-31(28)26-30(29)40)23-33(42)38-22-21-37-20-19-36-18-17-35-2/h24-26,35-37,40H,3-23H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyMPPCDFHGVPAMTP-UHFFFAOYSA-N
XLogP4.98
TPSA144.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[7-hydroxy-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide
CID 88529532
N-(2-hydroxy-4,5-dimethylphenyl)tetradecanamide
CID 20778606
[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid
CID 167213848
N-dodecyl-2-[4-[2-(dodecylamino)-2-oxoethyl]-2,5-dihydroxyphenyl]acetamide
CID 15131759
2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride
CID 44612528
N-[2-[2-(hexanoylamino)ethylamino]ethyl]hexanamide
CID 101386033
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]heptanamide
CID 135259614
3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 6954108
N-hexyl-2-(5-hydroxy-1-benzofuran-3-yl)acetamide
CID 18360692
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407

Frequently Asked Questions

What is the IUPAC name of N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide?
The IUPAC name of N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide (CID 88929639) is N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide.
What is the SMILES notation for N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide?
The canonical SMILES for N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cc2c(CC(=O)NCCNCCNCCNC)cc(=O)oc2cc1O.
What is the InChIKey of N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide?
The InChIKey is MPPCDFHGVPAMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32(41)39-29-25-28-27(24-34(43)44-31(28)26-30(29)40)23-33(42)38-22-21-37-20-19-36-18-17-35-2/h24-26,35-37,40H,3-23H2,1-2H3,(H,38,42)(H,39,41).
What are the key properties of N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide?
N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide has a molecular weight of 615.86 g/mol, XLogP of 4.98, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-hydroxy-4-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]-2-oxochromen-6-yl]hexadecanamide is sourced from PubChem (CID 88929639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).