3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C28H35N5O3 — CID 45360665

IUPAC3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4cn(C)c5ccccc45)CN23)cc1
InChIInChI=1S/C28H35N5O3/c1-32-17-20(24-5-3-4-6-25(24)32)15-29-21-13-26-28(35)31-16-22(33(26)18-21)9-12-27(34)30-14-19-7-10-23(36-2)11-8-19/h3-8,10-11,17,21-22,26,29H,9,12-16,18H2,1-2H3,(H,30,34)(H,31,35)/t21-,22+,26-/m0/s1
InChIKeyJCIBCCBRKHCWGQ-VRUMLPLGSA-N
MW489.62 g/mol
LogP2.31
Rot. Bonds9

About 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide

3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 45360665) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID45360665
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4cn(C)c5ccccc45)CN23)cc1
InChIInChI=1S/C28H35N5O3/c1-32-17-20(24-5-3-4-6-25(24)32)15-29-21-13-26-28(35)31-16-22(33(26)18-21)9-12-27(34)30-14-19-7-10-23(36-2)11-8-19/h3-8,10-11,17,21-22,26,29H,9,12-16,18H2,1-2H3,(H,30,34)(H,31,35)/t21-,22+,26-/m0/s1
InChIKeyJCIBCCBRKHCWGQ-VRUMLPLGSA-N
XLogP2.31
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 45360665) is 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4cn(C)c5ccccc45)CN23)cc1.
What is the InChIKey of 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is JCIBCCBRKHCWGQ-VRUMLPLGSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-32-17-20(24-5-3-4-6-25(24)32)15-29-21-13-26-28(35)31-16-22(33(26)18-21)9-12-27(34)30-14-19-7-10-23(36-2)11-8-19/h3-8,10-11,17,21-22,26,29H,9,12-16,18H2,1-2H3,(H,30,34)(H,31,35)/t21-,22+,26-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 489.62 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 45360665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).