(4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C22H29N5O4 — CID 7360655

IUPAC(4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC[C@H]1CCCCN1CCCN1CC2=C(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)NC(=O)N2C
InChIInChI=1S/C22H29N5O4/c1-15-7-3-4-10-25(15)11-6-12-26-14-18-19(21(26)28)20(23-22(29)24(18)2)16-8-5-9-17(13-16)27(30)31/h5,8-9,13,15,20H,3-4,6-7,10-12,14H2,1-2H3,(H,23,29)/t15-,20-/m0/s1
InChIKeyPFVNYMOHHUEVLD-YWZLYKJASA-N
MW427.51 g/mol
LogP2.65
Rot. Bonds6

About (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7360655) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7360655
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC[C@H]1CCCCN1CCCN1CC2=C(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)NC(=O)N2C
InChIInChI=1S/C22H29N5O4/c1-15-7-3-4-10-25(15)11-6-12-26-14-18-19(21(26)28)20(23-22(29)24(18)2)16-8-5-9-17(13-16)27(30)31/h5,8-9,13,15,20H,3-4,6-7,10-12,14H2,1-2H3,(H,23,29)/t15-,20-/m0/s1
InChIKeyPFVNYMOHHUEVLD-YWZLYKJASA-N
XLogP2.65
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethoxyphenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789261
4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5045822
4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46127932
6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4995321
1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5302407
(4R)-6-(4-fluorophenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348337
(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348344
4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5175083
ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 4973031
(4S)-4-(3-methoxyphenyl)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7297409
(4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7417024
1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789230

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7360655) is (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C[C@H]1CCCCN1CCCN1CC2=C(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)NC(=O)N2C.
What is the InChIKey of (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is PFVNYMOHHUEVLD-YWZLYKJASA-N. The full InChI is InChI=1S/C22H29N5O4/c1-15-7-3-4-10-25(15)11-6-12-26-14-18-19(21(26)28)20(23-22(29)24(18)2)16-8-5-9-17(13-16)27(30)31/h5,8-9,13,15,20H,3-4,6-7,10-12,14H2,1-2H3,(H,23,29)/t15-,20-/m0/s1.
What are the key properties of (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 427.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7360655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).