3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C23H28N4O3 — CID 137341207

IUPAC3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN1CC(=O)N[C@@H](Cc3ccccc3)C1)C(=O)N(C(C)C)C2
InChIInChI=1S/C23H28N4O3/c1-15(2)27-13-20-19(23(27)29)10-17(22(25-20)30-3)11-26-12-18(24-21(28)14-26)9-16-7-5-4-6-8-16/h4-8,10,15,18H,9,11-14H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyOXQQMDCKYKQRBG-SFHVURJKSA-N
MW408.50 g/mol
LogP2.00
Rot. Bonds6

About 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 137341207) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID137341207
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN1CC(=O)N[C@@H](Cc3ccccc3)C1)C(=O)N(C(C)C)C2
InChIInChI=1S/C23H28N4O3/c1-15(2)27-13-20-19(23(27)29)10-17(22(25-20)30-3)11-26-12-18(24-21(28)14-26)9-16-7-5-4-6-8-16/h4-8,10,15,18H,9,11-14H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyOXQQMDCKYKQRBG-SFHVURJKSA-N
XLogP2.00
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-benzylmorpholin-4-yl)methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 56880516
4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155915799
2-methoxy-6-propan-2-yl-3-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131925092
3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 170502964
(6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one
CID 137337187
2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131952227
(6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 137338513
(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one
CID 137342572
(6S)-4-benzyl-6-(hydroxymethyl)piperazin-2-one
CID 135156130
(6S)-6-benzyl-4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperazin-2-one
CID 137335144
N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-phenylpropanamide
CID 56878673
methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
CID 57025518

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 137341207) is 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1nc2c(cc1CN1CC(=O)N[C@@H](Cc3ccccc3)C1)C(=O)N(C(C)C)C2.
What is the InChIKey of 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OXQQMDCKYKQRBG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15(2)27-13-20-19(23(27)29)10-17(22(25-20)30-3)11-26-12-18(24-21(28)14-26)9-16-7-5-4-6-8-16/h4-8,10,15,18H,9,11-14H2,1-3H3,(H,24,28)/t18-/m0/s1.
What are the key properties of 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 408.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 137341207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).