(3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

C26H35N5O2 — CID 110148356

IUPAC(3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCOc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C26H35N5O2/c1-33-22-10-8-20(9-11-22)18-31-24-13-17-30(23(24)6-2-3-7-25(31)32)19-21-12-14-27-26(28-21)29-15-4-5-16-29/h8-12,14,23-24H,2-7,13,15-19H2,1H3/t23-,24+/m1/s1
InChIKeyHVAMXLXEICMECU-RPWUZVMVSA-N
MW449.60 g/mol
LogP3.63
Rot. Bonds6

About (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

(3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110148356) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110148356
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name(3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCOc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C26H35N5O2/c1-33-22-10-8-20(9-11-22)18-31-24-13-17-30(23(24)6-2-3-7-25(31)32)19-21-12-14-27-26(28-21)29-15-4-5-16-29/h8-12,14,23-24H,2-7,13,15-19H2,1H3/t23-,24+/m1/s1
InChIKeyHVAMXLXEICMECU-RPWUZVMVSA-N
XLogP3.63
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one with MolForge

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Related Compounds

(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379309
(3aS,7aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460755
(3aS,6aS)-1-[(4-methoxyphenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377137
(3aS,9aR)-1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]-4-[(4-methoxyphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136679
4-[[(2R)-2-(piperidin-1-ylmethyl)piperidin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
CID 51590087
(3aR,6aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124798377
(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 110136746
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56853471
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
N-[(4-methoxyphenyl)methyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298248
methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate
CID 46982057
methyl 2-[(2R)-3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate
CID 51872386

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 110148356) is (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2ccnc(N3CCCC3)n2)cc1.
What is the InChIKey of (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is HVAMXLXEICMECU-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-33-22-10-8-20(9-11-22)18-31-24-13-17-30(23(24)6-2-3-7-25(31)32)19-21-12-14-27-26(28-21)29-15-4-5-16-29/h8-12,14,23-24H,2-7,13,15-19H2,1H3/t23-,24+/m1/s1.
What are the key properties of (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 449.60 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110148356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).