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

C35H38N4O4 — CID 46075344

IUPACN-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
SMILESCCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C(Cc1ccccc1)C(=O)NC1CCCCC1)C2=O
InChIInChI=1S/C35H38N4O4/c1-2-38-30-23-39(29(21-24-13-6-3-7-14-24)33(40)36-26-16-8-4-9-17-26)34(41)31(30)32(37-35(38)42)25-15-12-20-28(22-25)43-27-18-10-5-11-19-27/h3,5-7,10-15,18-20,22,26,29,32H,2,4,8-9,16-17,21,23H2,1H3,(H,36,40)(H,37,42)
InChIKeyDOMUSEKCESTRLO-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.72
Rot. Bonds9

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

N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (PubChem CID 46075344) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
PubChem CID46075344
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC NameN-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
SMILESCCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C(Cc1ccccc1)C(=O)NC1CCCCC1)C2=O
InChIInChI=1S/C35H38N4O4/c1-2-38-30-23-39(29(21-24-13-6-3-7-14-24)33(40)36-26-16-8-4-9-17-26)34(41)31(30)32(37-35(38)42)25-15-12-20-28(22-25)43-27-18-10-5-11-19-27/h3,5-7,10-15,18-20,22,26,29,32H,2,4,8-9,16-17,21,23H2,1H3,(H,36,40)(H,37,42)
InChIKeyDOMUSEKCESTRLO-UHFFFAOYSA-N
XLogP5.72
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide
CID 46075347
(2R)-N-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 98198181
(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
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
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
(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
(4R)-1-methyl-6-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292503
(4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292505
(2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 98198316
N-(3,5-dimethylphenyl)-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 46075376

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?
The IUPAC name of 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) is N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C(Cc1ccccc1)C(=O)NC1CCCCC1)C2=O.
What is the InChIKey of N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?
The InChIKey is DOMUSEKCESTRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-2-38-30-23-39(29(21-24-13-6-3-7-14-24)33(40)36-26-16-8-4-9-17-26)34(41)31(30)32(37-35(38)42)25-15-12-20-28(22-25)43-27-18-10-5-11-19-27/h3,5-7,10-15,18-20,22,26,29,32H,2,4,8-9,16-17,21,23H2,1H3,(H,36,40)(H,37,42).
What are the key properties of N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?
N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide has a molecular weight of 578.71 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 46075344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).