N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide

C21H23N5O — CID 164640988

IUPACN-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)NC[C@H]2Cn3cccc3CN2Cc2ccccc2)cn1
InChIInChI=1S/C21H23N5O/c1-16-10-23-20(12-22-16)21(27)24-11-19-15-25-9-5-8-18(25)14-26(19)13-17-6-3-2-4-7-17/h2-10,12,19H,11,13-15H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyUXYJHWAPLNAKOW-IBGZPJMESA-N
MW361.45 g/mol
LogP2.40
Rot. Bonds5

About N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide

N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 164640988) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide
PubChem CID164640988
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)NC[C@H]2Cn3cccc3CN2Cc2ccccc2)cn1
InChIInChI=1S/C21H23N5O/c1-16-10-23-20(12-22-16)21(27)24-11-19-15-25-9-5-8-18(25)14-26(19)13-17-6-3-2-4-7-17/h2-10,12,19H,11,13-15H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyUXYJHWAPLNAKOW-IBGZPJMESA-N
XLogP2.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide (CID 164640988) is N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)NC[C@H]2Cn3cccc3CN2Cc2ccccc2)cn1.
What is the InChIKey of N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is UXYJHWAPLNAKOW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N5O/c1-16-10-23-20(12-22-16)21(27)24-11-19-15-25-9-5-8-18(25)14-26(19)13-17-6-3-2-4-7-17/h2-10,12,19H,11,13-15H2,1H3,(H,24,27)/t19-/m0/s1.
What are the key properties of N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 164640988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).