6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid

C25H29N7O4 — CID 70306169

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCCn1c(N2CCC[C@@H](N)C2)c(C(=O)O)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIInChI=1S/C25H29N7O4/c1-4-31-21-20(19(24(34)35)22(31)30-11-7-8-15(26)12-30)29(3)25(36)32(23(21)33)13-18-27-14(2)16-9-5-6-10-17(16)28-18/h5-6,9-10,15H,4,7-8,11-13,26H2,1-3H3,(H,34,35)/t15-/m1/s1
InChIKeyHSPSJHQTTIXWRW-OAHLLOKOSA-N
MW491.55 g/mol
LogP1.45
Rot. Bonds5

About 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid

6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 70306169) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID70306169
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCCn1c(N2CCC[C@@H](N)C2)c(C(=O)O)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIInChI=1S/C25H29N7O4/c1-4-31-21-20(19(24(34)35)22(31)30-11-7-8-15(26)12-30)29(3)25(36)32(23(21)33)13-18-27-14(2)16-9-5-6-10-17(16)28-18/h5-6,9-10,15H,4,7-8,11-13,26H2,1-3H3,(H,34,35)/t15-/m1/s1
InChIKeyHSPSJHQTTIXWRW-OAHLLOKOSA-N
XLogP1.45
TPSA141.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 70306169) is 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid is CCn1c(N2CCC[C@@H](N)C2)c(C(=O)O)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is HSPSJHQTTIXWRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-4-31-21-20(19(24(34)35)22(31)30-11-7-8-15(26)12-30)29(3)25(36)32(23(21)33)13-18-27-14(2)16-9-5-6-10-17(16)28-18/h5-6,9-10,15H,4,7-8,11-13,26H2,1-3H3,(H,34,35)/t15-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 491.55 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 70306169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).