[(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid

C21H22N4O4 — CID 66620001

IUPAC[(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid
SMILESC[C@H](CC(Cc1ccccc1)NC(=O)O)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H22N4O4/c1-14(11-16(24-21(26)27)12-15-7-3-2-4-8-15)23-20-17-9-5-6-10-18(17)22-13-19(20)25(28)29/h2-10,13-14,16,24H,11-12H2,1H3,(H,22,23)(H,26,27)/t14-,16?/m1/s1
InChIKeyDQVOXJRONDAAEA-IURRXHLWSA-N
MW394.43 g/mol
LogP4.21
Rot. Bonds8

About [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid

[(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid (PubChem CID 66620001) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid
PubChem CID66620001
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid
SMILESC[C@H](CC(Cc1ccccc1)NC(=O)O)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H22N4O4/c1-14(11-16(24-21(26)27)12-15-7-3-2-4-8-15)23-20-17-9-5-6-10-18(17)22-13-19(20)25(28)29/h2-10,13-14,16,24H,11-12H2,1H3,(H,22,23)(H,26,27)/t14-,16?/m1/s1
InChIKeyDQVOXJRONDAAEA-IURRXHLWSA-N
XLogP4.21
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid?
The IUPAC name of [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid (CID 66620001) is [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid.
What is the SMILES notation for [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid?
The canonical SMILES for [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid is C[C@H](CC(Cc1ccccc1)NC(=O)O)Nc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid?
The InChIKey is DQVOXJRONDAAEA-IURRXHLWSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14(11-16(24-21(26)27)12-15-7-3-2-4-8-15)23-20-17-9-5-6-10-18(17)22-13-19(20)25(28)29/h2-10,13-14,16,24H,11-12H2,1H3,(H,22,23)(H,26,27)/t14-,16?/m1/s1.
What are the key properties of [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid?
[(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid has a molecular weight of 394.43 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid is sourced from PubChem (CID 66620001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).