tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate

C25H30ClN9O4 — CID 11606787

About tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate (PubChem CID 11606787) has the molecular formula C25H30ClN9O4 and a molecular weight of 556.03 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
• PubChem CID: 11606787
• Molecular Formula: C25H30ClN9O4
• Molecular Weight: 556.03 g/mol
• Exact Mass: 555.21
• IUPAC Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
• SMILES: Cn1c(=O)[nH]c2c(-c3nn[nH]n3)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O
• InChI: InChI=1S/C25H30ClN9O4/c1-25(2,3)39-24(38)27-15-9-7-11-34(13-15)21-17(20-29-31-32-30-20)18-19(22(36)33(4)23(37)28-18)35(21)12-14-8-5-6-10-16(14)26/h5-6,8,10,15H,7,9,11-13H2,1-4H3,(H,27,38)(H,28,37)(H,29,30,31,32)/t15-/m1/s1
• InChIKey: MHJYRVUJCPKLDA-OAHLLOKOSA-N
• XLogP: 2.40
• TPSA: 155.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate (CID 11606787) is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-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]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate is Cn1c(=O)[nH]c2c(-c3nn[nH]n3)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?

The InChIKey is MHJYRVUJCPKLDA-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30ClN9O4/c1-25(2,3)39-24(38)27-15-9-7-11-34(13-15)21-17(20-29-31-32-30-20)18-19(22(36)33(4)23(37)28-18)35(21)12-14-8-5-6-10-16(14)26/h5-6,8,10,15H,7,9,11-13H2,1-4H3,(H,27,38)(H,28,37)(H,29,30,31,32)/t15-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate has a molecular weight of 556.03 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 11606787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).