N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide

C25H37N5O4 — CID 163168739

IUPACN-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide
SMILESCOC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)c3ccc(N(C)C)cc3)CN12
InChIInChI=1S/C25H37N5O4/c1-28(2)19-8-6-17(7-9-19)24(32)27-18-13-22-25(33)26-14-20(30(22)15-18)10-11-23(31)29-12-4-5-21(29)16-34-3/h6-9,18,20-22H,4-5,10-16H2,1-3H3,(H,26,33)(H,27,32)/t18-,20-,21-,22+/m1/s1
InChIKeyUMROOEYZAWMSIQ-NMIHRBCNSA-N
MW471.60 g/mol
LogP0.84
Rot. Bonds8

About N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide

N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide (PubChem CID 163168739) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide
PubChem CID163168739
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC NameN-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide
SMILESCOC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)c3ccc(N(C)C)cc3)CN12
InChIInChI=1S/C25H37N5O4/c1-28(2)19-8-6-17(7-9-19)24(32)27-18-13-22-25(33)26-14-20(30(22)15-18)10-11-23(31)29-12-4-5-21(29)16-34-3/h6-9,18,20-22H,4-5,10-16H2,1-3H3,(H,26,33)(H,27,32)/t18-,20-,21-,22+/m1/s1
InChIKeyUMROOEYZAWMSIQ-NMIHRBCNSA-N
XLogP0.84
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide with MolForge

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Related Compounds

1-[(4R,7S,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26763087
4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 74443400
4-methoxy-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 74443398
N-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 26762656
4-(dimethylamino)-N-[1-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 74508787
7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 75111431
N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 25317685
N-[4-(3-anilino-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 74508858
N-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 163120000
3-[7-[[4-(dimethylamino)phenyl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 75111543
N-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide
CID 162796039
N-[4-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 74443286

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide (CID 163168739) is N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide is COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)c3ccc(N(C)C)cc3)CN12.
What is the InChIKey of N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide?
The InChIKey is UMROOEYZAWMSIQ-NMIHRBCNSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-28(2)19-8-6-17(7-9-19)24(32)27-18-13-22-25(33)26-14-20(30(22)15-18)10-11-23(31)29-12-4-5-21(29)16-34-3/h6-9,18,20-22H,4-5,10-16H2,1-3H3,(H,26,33)(H,27,32)/t18-,20-,21-,22+/m1/s1.
What are the key properties of N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide?
N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide has a molecular weight of 471.60 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 163168739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).