N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

C25H26N4O4 — CID 93134931

IUPACN-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
SMILESCCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CC(=O)NC1CC1)C2=O
InChIInChI=1S/C25H26N4O4/c1-2-29-20-14-28(15-21(30)26-17-11-12-17)24(31)22(20)23(27-25(29)32)16-7-6-10-19(13-16)33-18-8-4-3-5-9-18/h3-10,13,17,23H,2,11-12,14-15H2,1H3,(H,26,30)(H,27,32)/t23-/m0/s1
InChIKeyJKODBGRCZWTGKV-QHCPKHFHSA-N
MW446.51 g/mol
LogP2.94
Rot. Bonds7

About N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (PubChem CID 93134931) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
PubChem CID93134931
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
SMILESCCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CC(=O)NC1CC1)C2=O
InChIInChI=1S/C25H26N4O4/c1-2-29-20-14-28(15-21(30)26-17-11-12-17)24(31)22(20)23(27-25(29)32)16-7-6-10-19(13-16)33-18-8-4-3-5-9-18/h3-10,13,17,23H,2,11-12,14-15H2,1H3,(H,26,30)(H,27,32)/t23-/m0/s1
InChIKeyJKODBGRCZWTGKV-QHCPKHFHSA-N
XLogP2.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide with MolForge

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Related Compounds

(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
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
N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 46075344
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
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
(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
(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide
CID 98185647
N-[2-(dimethylamino)ethyl]-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93134371
2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide
CID 46075254
(2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide
CID 98197690
6-(3-methoxypropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3577229
(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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
The IUPAC name of 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) is N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CC(=O)NC1CC1)C2=O.
What is the InChIKey of N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
The InChIKey is JKODBGRCZWTGKV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-2-29-20-14-28(15-21(30)26-17-11-12-17)24(31)22(20)23(27-25(29)32)16-7-6-10-19(13-16)33-18-8-4-3-5-9-18/h3-10,13,17,23H,2,11-12,14-15H2,1H3,(H,26,30)(H,27,32)/t23-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 93134931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).