benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate

C25H22N2O3 — CID 162397977

IUPACbenzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Cc1nc2ccccc2c2ccccc12
InChIInChI=1S/C25H22N2O3/c1-17(26-25(29)30-16-18-9-3-2-4-10-18)24(28)15-23-21-13-6-5-11-19(21)20-12-7-8-14-22(20)27-23/h2-14,17H,15-16H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyGZNDCCJXXYSTSL-KRWDZBQOSA-N
MW398.46 g/mol
LogP4.81
Rot. Bonds6

About benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate

benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate (PubChem CID 162397977) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate
PubChem CID162397977
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Namebenzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Cc1nc2ccccc2c2ccccc12
InChIInChI=1S/C25H22N2O3/c1-17(26-25(29)30-16-18-9-3-2-4-10-18)24(28)15-23-21-13-6-5-11-19(21)20-12-7-8-14-22(20)27-23/h2-14,17H,15-16H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyGZNDCCJXXYSTSL-KRWDZBQOSA-N
XLogP4.81
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-(2,2-diphenylhydrazinyl)-1-oxopropan-2-yl]carbamate
CID 126005193
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
5-(2-methylquinolin-4-yl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 113247411

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate (CID 162397977) is benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Cc1nc2ccccc2c2ccccc12.
What is the InChIKey of benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate?
The InChIKey is GZNDCCJXXYSTSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-17(26-25(29)30-16-18-9-3-2-4-10-18)24(28)15-23-21-13-6-5-11-19(21)20-12-7-8-14-22(20)27-23/h2-14,17H,15-16H2,1H3,(H,26,29)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate?
benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-oxo-4-phenanthridin-6-ylbutan-2-yl]carbamate is sourced from PubChem (CID 162397977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).