5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid

C17H20N2O6 — CID 87148125

IUPAC5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
SMILESO=C(O)NCCCCCNC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H20N2O6/c20-12-4-5-13-11(9-16(22)25-14(13)10-12)8-15(21)18-6-2-1-3-7-19-17(23)24/h4-5,9-10,19-20H,1-3,6-8H2,(H,18,21)(H,23,24)
InChIKeyFGXMXHLOVRGADN-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.60
Rot. Bonds8

About 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid

5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid (PubChem CID 87148125) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid.

Molecular Properties

Compound Name5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
PubChem CID87148125
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
SMILESO=C(O)NCCCCCNC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H20N2O6/c20-12-4-5-13-11(9-16(22)25-14(13)10-12)8-15(21)18-6-2-1-3-7-19-17(23)24/h4-5,9-10,19-20H,1-3,6-8H2,(H,18,21)(H,23,24)
InChIKeyFGXMXHLOVRGADN-UHFFFAOYSA-N
XLogP1.60
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 6954108
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
2-(7-hydroxy-2-oxochromen-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]ethyl]acetamide
CID 87635198
methyl N-[[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]methyl]carbamate
CID 59445812
4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide
CID 164887624
3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 43466420
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
CID 6351511
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
2-(7-methyl-2-oxochromen-4-yl)-N-(2-phenylethyl)acetamide
CID 41180238
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid?
The IUPAC name of 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid (CID 87148125) is 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid.
What is the SMILES notation for 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid?
The canonical SMILES for 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid is O=C(O)NCCCCCNC(=O)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid?
The InChIKey is FGXMXHLOVRGADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c20-12-4-5-13-11(9-16(22)25-14(13)10-12)8-15(21)18-6-2-1-3-7-19-17(23)24/h4-5,9-10,19-20H,1-3,6-8H2,(H,18,21)(H,23,24).
What are the key properties of 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid?
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid has a molecular weight of 348.36 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid is sourced from PubChem (CID 87148125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).