[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid

C26H27ClN6O5 — CID 68830538

IUPAC[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid
SMILESCn1c(=O)c2c(c(C(=O)n3cccc3)c(N3CCC[C@@H](NC(=O)O)C3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C26H27ClN6O5/c1-29-20-19(23(34)31-11-5-6-12-31)22(32-13-7-9-17(15-32)28-25(36)37)33(14-16-8-3-4-10-18(16)27)21(20)24(35)30(2)26(29)38/h3-6,8,10-12,17,28H,7,9,13-15H2,1-2H3,(H,36,37)/t17-/m1/s1
InChIKeyPSHRTGFCEVCVLK-QGZVFWFLSA-N
MW538.99 g/mol
LogP2.47
Rot. Bonds5

About [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid (PubChem CID 68830538) has the molecular formula C26H27ClN6O5 and a molecular weight of 538.99 g/mol. Its IUPAC name is [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid
PubChem CID68830538
Molecular FormulaC26H27ClN6O5
Molecular Weight538.99 g/mol
Exact Mass538.17
IUPAC Name[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid
SMILESCn1c(=O)c2c(c(C(=O)n3cccc3)c(N3CCC[C@@H](NC(=O)O)C3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C26H27ClN6O5/c1-29-20-19(23(34)31-11-5-6-12-31)22(32-13-7-9-17(15-32)28-25(36)37)33(14-16-8-3-4-10-18(16)27)21(20)24(35)30(2)26(29)38/h3-6,8,10-12,17,28H,7,9,13-15H2,1-2H3,(H,36,37)/t17-/m1/s1
InChIKeyPSHRTGFCEVCVLK-QGZVFWFLSA-N
XLogP2.47
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.99
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid (CID 68830538) is [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid is Cn1c(=O)c2c(c(C(=O)n3cccc3)c(N3CCC[C@@H](NC(=O)O)C3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid?
The InChIKey is PSHRTGFCEVCVLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClN6O5/c1-29-20-19(23(34)31-11-5-6-12-31)22(32-13-7-9-17(15-32)28-25(36)37)33(14-16-8-3-4-10-18(16)27)21(20)24(35)30(2)26(29)38/h3-6,8,10-12,17,28H,7,9,13-15H2,1-2H3,(H,36,37)/t17-/m1/s1.
What are the key properties of [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid?
[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid has a molecular weight of 538.99 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 68830538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).