(3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C27H36N4O4 — CID 126461213

IUPAC(3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N3C2)ccc1OC
InChIInChI=1S/C27H36N4O4/c1-4-30(5-2)16-20-12-19(8-11-25(20)35-3)15-28-21-14-24-26(33)29-23(27(34)31(24)17-21)13-18-6-9-22(32)10-7-18/h6-12,21,23-24,28,32H,4-5,13-17H2,1-3H3,(H,29,33)/t21-,23+,24-/m0/s1
InChIKeyUZOUMPDBRZIGPP-QTJGBDASSA-N
MW480.61 g/mol
LogP2.04
Rot. Bonds10

About (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126461213) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126461213
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N3C2)ccc1OC
InChIInChI=1S/C27H36N4O4/c1-4-30(5-2)16-20-12-19(8-11-25(20)35-3)15-28-21-14-24-26(33)29-23(27(34)31(24)17-21)13-18-6-9-22(32)10-7-18/h6-12,21,23-24,28,32H,4-5,13-17H2,1-3H3,(H,29,33)/t21-,23+,24-/m0/s1
InChIKeyUZOUMPDBRZIGPP-QTJGBDASSA-N
XLogP2.04
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(3S,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56856503
(3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56851900
(3R,7S,8aS)-7-(benzylamino)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853219
(3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462207
(3R,7S,8aS)-3-benzyl-7-[(2-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853027
(3S,7S,8aS)-7-[(2-methoxyphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56854173
(3S,7S,8aS)-7-[(3-methoxyphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461083
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461602
(3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859964
(3S,7S,8aS)-7-[(3-chlorophenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461880
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide
CID 56857236
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126461213) is (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N3C2)ccc1OC.
What is the InChIKey of (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is UZOUMPDBRZIGPP-QTJGBDASSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-4-30(5-2)16-20-12-19(8-11-25(20)35-3)15-28-21-14-24-26(33)29-23(27(34)31(24)17-21)13-18-6-9-22(32)10-7-18/h6-12,21,23-24,28,32H,4-5,13-17H2,1-3H3,(H,29,33)/t21-,23+,24-/m0/s1.
What are the key properties of (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 480.61 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126461213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).