N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

C25H32ClN3O3S — CID 170975001

IUPACN-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Cl)cc2)n2c1C(=O)N(CC1(SC(C)(C)CCO)CC1)CC2
InChIInChI=1S/C25H32ClN3O3S/c1-17-14-20(22(31)27-15-18-4-6-19(26)7-5-18)29-12-11-28(23(32)21(17)29)16-25(8-9-25)33-24(2,3)10-13-30/h4-7,14,30H,8-13,15-16H2,1-3H3,(H,27,31)
InChIKeyJTCCNHTVZNBBPC-UHFFFAOYSA-N
MW490.07 g/mol
LogP4.26
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 170975001) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID170975001
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Cl)cc2)n2c1C(=O)N(CC1(SC(C)(C)CCO)CC1)CC2
InChIInChI=1S/C25H32ClN3O3S/c1-17-14-20(22(31)27-15-18-4-6-19(26)7-5-18)29-12-11-28(23(32)21(17)29)16-25(8-9-25)33-24(2,3)10-13-30/h4-7,14,30H,8-13,15-16H2,1-3H3,(H,27,31)
InChIKeyJTCCNHTVZNBBPC-UHFFFAOYSA-N
XLogP4.26
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 170975001) is N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is Cc1cc(C(=O)NCc2ccc(Cl)cc2)n2c1C(=O)N(CC1(SC(C)(C)CCO)CC1)CC2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is JTCCNHTVZNBBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-17-14-20(22(31)27-15-18-4-6-19(26)7-5-18)29-12-11-28(23(32)21(17)29)16-25(8-9-25)33-24(2,3)10-13-30/h4-7,14,30H,8-13,15-16H2,1-3H3,(H,27,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 490.07 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 170975001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).