(4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C26H28N4O5 — CID 93134939

IUPAC(4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CC(=O)N1CCOCC1)C2=O
InChIInChI=1S/C26H28N4O5/c1-2-30-21-16-29(17-22(31)28-11-13-34-14-12-28)25(32)23(21)24(27-26(30)33)18-7-6-10-20(15-18)35-19-8-4-3-5-9-19/h3-10,15,24H,2,11-14,16-17H2,1H3,(H,27,33)/t24-/m0/s1
InChIKeySNRWLZMRIAKITL-DEOSSOPVSA-N
MW476.53 g/mol
LogP2.52
Rot. Bonds6

About (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93134939) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID93134939
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name(4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CC(=O)N1CCOCC1)C2=O
InChIInChI=1S/C26H28N4O5/c1-2-30-21-16-29(17-22(31)28-11-13-34-14-12-28)25(32)23(21)24(27-26(30)33)18-7-6-10-20(15-18)35-19-8-4-3-5-9-19/h3-10,15,24H,2,11-14,16-17H2,1H3,(H,27,33)/t24-/m0/s1
InChIKeySNRWLZMRIAKITL-DEOSSOPVSA-N
XLogP2.52
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93134931
ethyl 1-[2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-4-carboxylate
CID 98409642
6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3248321
N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
CID 93134949
(4S)-1-ethyl-4-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93134344
3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 93134943
ethyl 6-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42761434
(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-prop-2-ynylbutanamide
CID 93004129
(4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93135011
4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51068329
(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide
CID 98292687
N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93135171

Frequently Asked Questions

What is the IUPAC name of (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93134939) is (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CC(=O)N1CCOCC1)C2=O.
What is the InChIKey of (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is SNRWLZMRIAKITL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-2-30-21-16-29(17-22(31)28-11-13-34-14-12-28)25(32)23(21)24(27-26(30)33)18-7-6-10-20(15-18)35-19-8-4-3-5-9-19/h3-10,15,24H,2,11-14,16-17H2,1H3,(H,27,33)/t24-/m0/s1.
What are the key properties of (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 476.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93134939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).