N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide

C29H34ClN3O3 — CID 93116400

IUPACN-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C29H34ClN3O3/c1-29(2,3)22-13-11-21(12-14-22)27-25-10-7-15-31(25)16-17-33(27)26(34)20-32(18-19-36-4)28(35)23-8-5-6-9-24(23)30/h5-15,27H,16-20H2,1-4H3/t27-/m0/s1
InChIKeyQQYDAIWUXPJKSG-MHZLTWQESA-N
MW508.06 g/mol
LogP5.16
Rot. Bonds7

About N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide

N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide (PubChem CID 93116400) has the molecular formula C29H34ClN3O3 and a molecular weight of 508.06 g/mol. Its IUPAC name is N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide
PubChem CID93116400
Molecular FormulaC29H34ClN3O3
Molecular Weight508.06 g/mol
Exact Mass507.23
IUPAC NameN-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C29H34ClN3O3/c1-29(2,3)22-13-11-21(12-14-22)27-25-10-7-15-31(25)16-17-33(27)26(34)20-32(18-19-36-4)28(35)23-8-5-6-9-24(23)30/h5-15,27H,16-20H2,1-4H3/t27-/m0/s1
InChIKeyQQYDAIWUXPJKSG-MHZLTWQESA-N
XLogP5.16
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide with MolForge

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Related Compounds

4-tert-butyl-N-(2-methoxyethyl)-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]benzamide
CID 3645860
N-[2-[1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42796137
N-(2-methoxyethyl)-N-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]benzamide
CID 4691932
3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
CID 4119078
2-chloro-N-[2-[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42814012
3-(2,4-difluorophenyl)-1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 92933344
1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3886767
3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
CID 3492496
1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
CID 3708763
N-ethyl-2-methoxy-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]acetamide
CID 42813720
3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 4653612
3-tert-butyl-1-ethyl-1-[2-oxo-2-[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
CID 93305363

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide (CID 93116400) is N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide?
The InChIKey is QQYDAIWUXPJKSG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34ClN3O3/c1-29(2,3)22-13-11-21(12-14-22)27-25-10-7-15-31(25)16-17-33(27)26(34)20-32(18-19-36-4)28(35)23-8-5-6-9-24(23)30/h5-15,27H,16-20H2,1-4H3/t27-/m0/s1.
What are the key properties of N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide?
N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide has a molecular weight of 508.06 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 93116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).