[1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate

C26H29N3O4 — CID 162669983

IUPAC[1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1cn2c3ccccc3c3ccccc3c2c1COC(=O)NC(C)C
InChIInChI=1S/C26H29N3O4/c1-16(2)27-25(30)32-14-18-13-29-23-12-8-7-10-20(23)19-9-5-6-11-21(19)24(29)22(18)15-33-26(31)28-17(3)4/h5-13,16-17H,14-15H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyAGAKUIVZEKUIKG-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.51
Rot. Bonds6

About [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate

[1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate (PubChem CID 162669983) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate
PubChem CID162669983
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name[1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1cn2c3ccccc3c3ccccc3c2c1COC(=O)NC(C)C
InChIInChI=1S/C26H29N3O4/c1-16(2)27-25(30)32-14-18-13-29-23-12-8-7-10-20(23)19-9-5-6-11-21(19)24(29)22(18)15-33-26(31)28-17(3)4/h5-13,16-17H,14-15H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyAGAKUIVZEKUIKG-UHFFFAOYSA-N
XLogP5.51
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate 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

[1-(ethylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-ethylcarbamate
CID 162670750
[9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate
CID 71574641
furan-3-ylmethyl N-propan-2-ylcarbamate
CID 58805073
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552
2-hydroxy-3-(propan-2-ylcarbamoyl)indole-1-carboxylic acid
CID 174530956
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852
[(2R)-2-amino-2-phenylethyl] N-propan-2-ylcarbamate
CID 58681193
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
CID 91531655
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457

Frequently Asked Questions

What is the IUPAC name of [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate (CID 162669983) is [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCc1cn2c3ccccc3c3ccccc3c2c1COC(=O)NC(C)C.
What is the InChIKey of [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is AGAKUIVZEKUIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-16(2)27-25(30)32-14-18-13-29-23-12-8-7-10-20(23)19-9-5-6-11-21(19)24(29)22(18)15-33-26(31)28-17(3)4/h5-13,16-17H,14-15H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate?
[1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 447.54 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 162669983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).