(4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C23H29N3O4 — CID 7350841

IUPAC(4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@@H](c2cc(OC)ccc2OC)C2=C1CN(C1CCCCC1)C2=O
InChIInChI=1S/C23H29N3O4/c1-4-12-25-18-14-26(15-8-6-5-7-9-15)22(27)20(18)21(24-23(25)28)17-13-16(29-2)10-11-19(17)30-3/h4,10-11,13,15,21H,1,5-9,12,14H2,2-3H3,(H,24,28)/t21-/m0/s1
InChIKeyATWNMAVMGCSPFZ-NRFANRHFSA-N
MW411.50 g/mol
LogP3.39
Rot. Bonds6

About (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7350841) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7350841
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@@H](c2cc(OC)ccc2OC)C2=C1CN(C1CCCCC1)C2=O
InChIInChI=1S/C23H29N3O4/c1-4-12-25-18-14-26(15-8-6-5-7-9-15)22(27)20(18)21(24-23(25)28)17-13-16(29-2)10-11-19(17)30-3/h4,10-11,13,15,21H,1,5-9,12,14H2,2-3H3,(H,24,28)/t21-/m0/s1
InChIKeyATWNMAVMGCSPFZ-NRFANRHFSA-N
XLogP3.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7331165
(4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7331163
6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3877833
(4S)-6-cyclohexyl-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7256765
4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789217
(4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7201650
4-(2,5-dimethoxyphenyl)-6-[2-(dimethylamino)ethyl]-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789221
6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4604039
(4S)-4-(3,5-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115659
6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790599
4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3911190
(4R)-4-(3,5-dimethoxyphenyl)-6-(2-phenylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115652

Frequently Asked Questions

What is the IUPAC name of (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7350841) is (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cc(OC)ccc2OC)C2=C1CN(C1CCCCC1)C2=O.
What is the InChIKey of (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is ATWNMAVMGCSPFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-12-25-18-14-26(15-8-6-5-7-9-15)22(27)20(18)21(24-23(25)28)17-13-16(29-2)10-11-19(17)30-3/h4,10-11,13,15,21H,1,5-9,12,14H2,2-3H3,(H,24,28)/t21-/m0/s1.
What are the key properties of (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 411.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7350841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).