methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride

C22H27Cl2N5O4 — CID 68829769

IUPACmethyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride
SMILESCOC(=O)c1c(N2CCC[C@@H](N)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12.Cl
InChIInChI=1S/C22H26ClN5O4.ClH/c1-25-17-16(21(30)32-3)19(27-10-6-8-14(24)12-27)28(11-13-7-4-5-9-15(13)23)18(17)20(29)26(2)22(25)31;/h4-5,7,9,14H,6,8,10-12,24H2,1-3H3;1H/t14-;/m1./s1
InChIKeyCDBKLESWEGVUKJ-PFEQFJNWSA-N
MW496.40 g/mol
LogP1.88
Rot. Bonds4

About methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride

methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride (PubChem CID 68829769) has the molecular formula C22H27Cl2N5O4 and a molecular weight of 496.40 g/mol. Its IUPAC name is methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride
PubChem CID68829769
Molecular FormulaC22H27Cl2N5O4
Molecular Weight496.40 g/mol
Exact Mass495.14
IUPAC Namemethyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride
SMILESCOC(=O)c1c(N2CCC[C@@H](N)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12.Cl
InChIInChI=1S/C22H26ClN5O4.ClH/c1-25-17-16(21(30)32-3)19(27-10-6-8-14(24)12-27)28(11-13-7-4-5-9-15(13)23)18(17)20(29)26(2)22(25)31;/h4-5,7,9,14H,6,8,10-12,24H2,1-3H3;1H/t14-;/m1./s1
InChIKeyCDBKLESWEGVUKJ-PFEQFJNWSA-N
XLogP1.88
TPSA104.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride?
The IUPAC name of methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride (CID 68829769) is methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride is COC(=O)c1c(N2CCC[C@@H](N)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12.Cl.
What is the InChIKey of methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride?
The InChIKey is CDBKLESWEGVUKJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C22H26ClN5O4.ClH/c1-25-17-16(21(30)32-3)19(27-10-6-8-14(24)12-27)28(11-13-7-4-5-9-15(13)23)18(17)20(29)26(2)22(25)31;/h4-5,7,9,14H,6,8,10-12,24H2,1-3H3;1H/t14-;/m1./s1.
What are the key properties of methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride?
methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride has a molecular weight of 496.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate;hydrochloride is sourced from PubChem (CID 68829769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).