[(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid

C21H22N4O4 — CID 66619999

IUPAC[(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid
SMILESO=C(O)NCC[C@H](CCc1ccccc1)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H22N4O4/c26-21(27)22-13-12-16(11-10-15-6-2-1-3-7-15)24-20-17-8-4-5-9-18(17)23-14-19(20)25(28)29/h1-9,14,16,22H,10-13H2,(H,23,24)(H,26,27)/t16-/m0/s1
InChIKeyYSWROAAZYOISNX-INIZCTEOSA-N
MW394.43 g/mol
LogP4.21
Rot. Bonds9

About [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid

[(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid (PubChem CID 66619999) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid
PubChem CID66619999
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid
SMILESO=C(O)NCC[C@H](CCc1ccccc1)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H22N4O4/c26-21(27)22-13-12-16(11-10-15-6-2-1-3-7-15)24-20-17-8-4-5-9-18(17)23-14-19(20)25(28)29/h1-9,14,16,22H,10-13H2,(H,23,24)(H,26,27)/t16-/m0/s1
InChIKeyYSWROAAZYOISNX-INIZCTEOSA-N
XLogP4.21
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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 [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid?
The IUPAC name of [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid (CID 66619999) is [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid.
What is the SMILES notation for [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid?
The canonical SMILES for [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid is O=C(O)NCC[C@H](CCc1ccccc1)Nc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid?
The InChIKey is YSWROAAZYOISNX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-21(27)22-13-12-16(11-10-15-6-2-1-3-7-15)24-20-17-8-4-5-9-18(17)23-14-19(20)25(28)29/h1-9,14,16,22H,10-13H2,(H,23,24)(H,26,27)/t16-/m0/s1.
What are the key properties of [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid?
[(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid has a molecular weight of 394.43 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid is sourced from PubChem (CID 66619999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).