tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate

C43H59ClN10O8 — CID 158213634

About tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate (PubChem CID 158213634) has the molecular formula C43H59ClN10O8 and a molecular weight of 879.46 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate
• PubChem CID: 158213634
• Molecular Formula: C43H59ClN10O8
• Molecular Weight: 879.46 g/mol
• Exact Mass: 878.42
• IUPAC Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate
• SMILES: Cn1c(=O)c2[nH]c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cc2n(C)c1=O.Cn1c(=O)c2c(cc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2Cl)n(C)c1=O
• InChI: InChI=1S/C25H32ClN5O4.C18H27N5O4/c1-25(2,3)35-23(33)27-17-10-8-12-30(15-17)20-13-19-21(22(32)29(5)24(34)28(19)4)31(20)14-16-9-6-7-11-18(16)26;1-18(2,3)27-16(25)19-11-7-6-8-23(10-11)13-9-12-14(20-13)15(24)22(5)17(26)21(12)4/h6-7,9,11,13,17H,8,10,12,14-15H2,1-5H3,(H,27,33);9,11,20H,6-8,10H2,1-5H3,(H,19,25)/t17-;11-/m11/s1
• InChIKey: GCJKZQXOJZTQHV-DYGAJBEPSA-N
• XLogP: 4.29
• TPSA: 191.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.46
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate (CID 158213634) is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate is Cn1c(=O)c2[nH]c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cc2n(C)c1=O.Cn1c(=O)c2c(cc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2Cl)n(C)c1=O.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate?

The InChIKey is GCJKZQXOJZTQHV-DYGAJBEPSA-N. The full InChI is InChI=1S/C25H32ClN5O4.C18H27N5O4/c1-25(2,3)35-23(33)27-17-10-8-12-30(15-17)20-13-19-21(22(32)29(5)24(34)28(19)4)31(20)14-16-9-6-7-11-18(16)26;1-18(2,3)27-16(25)19-11-7-6-8-23(10-11)13-9-12-14(20-13)15(24)22(5)17(26)21(12)4/h6-7,9,11,13,17H,8,10,12,14-15H2,1-5H3,(H,27,33);9,11,20H,6-8,10H2,1-5H3,(H,19,25)/t17-;11-/m11/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate has a molecular weight of 879.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 158213634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).