N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide

C30H31ClN4O2 — CID 72945532

IUPACN-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
SMILESC[C@H](c1ccc(Cl)cc1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIInChI=1S/C30H31ClN4O2/c1-19(21-9-11-23(31)12-10-21)35(28(37)29(2,3)4)14-6-7-20-15-22-16-30(17-25(22)33-18-20)24-8-5-13-32-26(24)34-27(30)36/h5-13,15,18-19H,14,16-17H2,1-4H3,(H,32,34,36)/b7-6+/t19-,30+/m1/s1
InChIKeyDYUUVBPOUOMLAV-HSCULCADSA-N
MW515.06 g/mol
LogP5.77
Rot. Bonds5

About N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide

N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide (PubChem CID 72945532) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
PubChem CID72945532
Molecular FormulaC30H31ClN4O2
Molecular Weight515.06 g/mol
Exact Mass514.21
IUPAC NameN-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
SMILESC[C@H](c1ccc(Cl)cc1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIInChI=1S/C30H31ClN4O2/c1-19(21-9-11-23(31)12-10-21)35(28(37)29(2,3)4)14-6-7-20-15-22-16-30(17-25(22)33-18-20)24-8-5-13-32-26(24)34-27(30)36/h5-13,15,18-19H,14,16-17H2,1-4H3,(H,32,34,36)/b7-6+/t19-,30+/m1/s1
InChIKeyDYUUVBPOUOMLAV-HSCULCADSA-N
XLogP5.77
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide (CID 72945532) is N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide is C[C@H](c1ccc(Cl)cc1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
The InChIKey is DYUUVBPOUOMLAV-HSCULCADSA-N. The full InChI is InChI=1S/C30H31ClN4O2/c1-19(21-9-11-23(31)12-10-21)35(28(37)29(2,3)4)14-6-7-20-15-22-16-30(17-25(22)33-18-20)24-8-5-13-32-26(24)34-27(30)36/h5-13,15,18-19H,14,16-17H2,1-4H3,(H,32,34,36)/b7-6+/t19-,30+/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide has a molecular weight of 515.06 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide is sourced from PubChem (CID 72945532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).