6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium

C25H33N4O2+ — CID 135622605

IUPAC6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCC[NH3+])C(=O)CCc1ccccc1
InChIInChI=1S/C25H32N4O2/c1-19(24-27-22-14-8-7-13-21(22)25(31)28-24)29(18-10-3-2-9-17-26)23(30)16-15-20-11-5-4-6-12-20/h4-8,11-14,19H,2-3,9-10,15-18,26H2,1H3,(H,27,28,31)/p+1/t19-/m1/s1
InChIKeySPVSLEHQYPGYBW-LJQANCHMSA-O
MW421.57 g/mol
LogP3.25
Rot. Bonds11

About 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium

6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium (PubChem CID 135622605) has the molecular formula C25H33N4O2+ and a molecular weight of 421.57 g/mol. Its IUPAC name is 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium.

Molecular Properties

Compound Name6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium
PubChem CID135622605
Molecular FormulaC25H33N4O2+
Molecular Weight421.57 g/mol
Exact Mass421.26
IUPAC Name6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCC[NH3+])C(=O)CCc1ccccc1
InChIInChI=1S/C25H32N4O2/c1-19(24-27-22-14-8-7-13-21(22)25(31)28-24)29(18-10-3-2-9-17-26)23(30)16-15-20-11-5-4-6-12-20/h4-8,11-14,19H,2-3,9-10,15-18,26H2,1H3,(H,27,28,31)/p+1/t19-/m1/s1
InChIKeySPVSLEHQYPGYBW-LJQANCHMSA-O
XLogP3.25
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium
CID 135772103
6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium
CID 135619400
N-(6-aminohexyl)-3,5,5-trimethyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]hexanamide
CID 135533966
N-(6-aminohexyl)-4-hexyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135542785
1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135516976
N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclopentanecarboxamide
CID 135619367
(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 135622575
1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135449474
N-(6-aminohexyl)-3-chloro-N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619403
N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619232
N,N-dimethyl-2-[methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]acetamide
CID 135729584
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium?
The IUPAC name of 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium (CID 135622605) is 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium.
What is the SMILES notation for 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium?
The canonical SMILES for 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium is C[C@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCC[NH3+])C(=O)CCc1ccccc1.
What is the InChIKey of 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium?
The InChIKey is SPVSLEHQYPGYBW-LJQANCHMSA-O. The full InChI is InChI=1S/C25H32N4O2/c1-19(24-27-22-14-8-7-13-21(22)25(31)28-24)29(18-10-3-2-9-17-26)23(30)16-15-20-11-5-4-6-12-20/h4-8,11-14,19H,2-3,9-10,15-18,26H2,1H3,(H,27,28,31)/p+1/t19-/m1/s1.
What are the key properties of 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium?
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium has a molecular weight of 421.57 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium is sourced from PubChem (CID 135622605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).