3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C22H32N4O3 — CID 86947783

IUPAC3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC1CN2CCCC2CN1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H32N4O3/c1-17-15-25-9-5-8-19(25)16-26(17)22(28)23-14-20(18-6-3-2-4-7-18)21(27)24-10-12-29-13-11-24/h2-4,6-7,17,19-20H,5,8-16H2,1H3,(H,23,28)
InChIKeyMSPPWUFVIXRLPM-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.51
Rot. Bonds4

About 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 86947783) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID86947783
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC1CN2CCCC2CN1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H32N4O3/c1-17-15-25-9-5-8-19(25)16-26(17)22(28)23-14-20(18-6-3-2-4-7-18)21(27)24-10-12-29-13-11-24/h2-4,6-7,17,19-20H,5,8-16H2,1H3,(H,23,28)
InChIKeyMSPPWUFVIXRLPM-UHFFFAOYSA-N
XLogP1.51
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 86947783) is 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CC1CN2CCCC2CN1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is MSPPWUFVIXRLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-17-15-25-9-5-8-19(25)16-26(17)22(28)23-14-20(18-6-3-2-4-7-18)21(27)24-10-12-29-13-11-24/h2-4,6-7,17,19-20H,5,8-16H2,1H3,(H,23,28).
What are the key properties of 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 86947783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).