tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C26H31Cl2N5O4 — CID 177231255

IUPACtert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC1Cn2c(C(=O)Nc3cc(Cl)ccc3Cl)cnc2CN1C(=O)/C=C/[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31Cl2N5O4/c1-16-14-33-21(24(35)30-20-12-17(27)7-9-19(20)28)13-29-22(33)15-32(16)23(34)10-8-18-6-5-11-31(18)25(36)37-26(2,3)4/h7-10,12-13,16,18H,5-6,11,14-15H2,1-4H3,(H,30,35)/b10-8+/t16?,18-/m1/s1
InChIKeySWWLOVYTVNHSQJ-XZBMKHOSSA-N
MW548.47 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 177231255) has the molecular formula C26H31Cl2N5O4 and a molecular weight of 548.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID177231255
Molecular FormulaC26H31Cl2N5O4
Molecular Weight548.47 g/mol
Exact Mass547.18
IUPAC Nametert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC1Cn2c(C(=O)Nc3cc(Cl)ccc3Cl)cnc2CN1C(=O)/C=C/[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31Cl2N5O4/c1-16-14-33-21(24(35)30-20-12-17(27)7-9-19(20)28)13-29-22(33)15-32(16)23(34)10-8-18-6-5-11-31(18)25(36)37-26(2,3)4/h7-10,12-13,16,18H,5-6,11,14-15H2,1-4H3,(H,30,35)/b10-8+/t16?,18-/m1/s1
InChIKeySWWLOVYTVNHSQJ-XZBMKHOSSA-N
XLogP5.13
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-acetyl-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one
CID 177230332
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl 3-[(3-chloro-2-fluorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 177231458
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 177230435
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate
CID 67318790
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 177231255) is tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is CC1Cn2c(C(=O)Nc3cc(Cl)ccc3Cl)cnc2CN1C(=O)/C=C/[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is SWWLOVYTVNHSQJ-XZBMKHOSSA-N. The full InChI is InChI=1S/C26H31Cl2N5O4/c1-16-14-33-21(24(35)30-20-12-17(27)7-9-19(20)28)13-29-22(33)15-32(16)23(34)10-8-18-6-5-11-31(18)25(36)37-26(2,3)4/h7-10,12-13,16,18H,5-6,11,14-15H2,1-4H3,(H,30,35)/b10-8+/t16?,18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 548.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-3-[3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177231255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).