1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid

About 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid

1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid (PubChem CID 159886022) has the molecular formula C38H50N6O6 and a molecular weight of 686.85 g/mol. Its IUPAC name is 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid.

Molecular Properties

Compound Name	1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid
PubChem CID	159886022
Molecular Formula	C38H50N6O6
Molecular Weight	686.85 g/mol
Exact Mass	686.38
IUPAC Name	1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid
SMILES	O=C(NCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)NCCCN1CCCCC1.O=C(O)Nc1ccccc1-c1ccccc1
InChI	InChI=1S/C25H39N5O4.C13H11NO2/c31-21-10-8-19(20-9-11-23(33)29-24(20)21)22(32)18-26-12-3-1-4-13-27-25(34)28-14-7-17-30-15-5-2-6-16-30;15-13(16)14-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h8-11,22,26,31-32H,1-7,12-18H2,(H,29,33)(H2,27,28,34);1-9,14H,(H,15,16)/t22-;/m0./s1
InChIKey	NUDLOYXXTDDXSH-FTBISJDPSA-N
XLogP	5.65
TPSA	179.05 Å²
H-Bond Donors	8
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid?

The IUPAC name of 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid (CID 159886022) is 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid.

What is the SMILES notation for 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid?

The canonical SMILES for 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid is O=C(NCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)NCCCN1CCCCC1.O=C(O)Nc1ccccc1-c1ccccc1.

What is the InChIKey of 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid?

The InChIKey is NUDLOYXXTDDXSH-FTBISJDPSA-N. The full InChI is InChI=1S/C25H39N5O4.C13H11NO2/c31-21-10-8-19(20-9-11-23(33)29-24(20)21)22(32)18-26-12-3-1-4-13-27-25(34)28-14-7-17-30-15-5-2-6-16-30;15-13(16)14-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h8-11,22,26,31-32H,1-7,12-18H2,(H,29,33)(H2,27,28,34);1-9,14H,(H,15,16)/t22-;/m0./s1.

What are the key properties of 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid?

1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid has a molecular weight of 686.85 g/mol, XLogP of 5.65, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 159886022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).