tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate

C33H38ClN5O5 — CID 156515826

About tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 156515826) has the molecular formula C33H38ClN5O5 and a molecular weight of 620.15 g/mol. Its IUPAC name is tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 156515826
• Molecular Formula: C33H38ClN5O5
• Molecular Weight: 620.15 g/mol
• Exact Mass: 619.26
• IUPAC Name: tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(Cl)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2C1=O
• InChI: InChI=1S/C33H38ClN5O5/c1-5-43-31(41)29(28-27-7-6-12-38(27)20-35-28)39-19-25-24(30(39)40)17-22(18-26(25)34)21-8-10-23(11-9-21)36-13-15-37(16-14-36)32(42)44-33(2,3)4/h8-11,17-18,20,29H,5-7,12-16,19H2,1-4H3
• InChIKey: JAUMCXWHHQQNKU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 97.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.15
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate (CID 156515826) is tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate is CCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(Cl)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2C1=O.

What is the InChIKey of tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is JAUMCXWHHQQNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O5/c1-5-43-31(41)29(28-27-7-6-12-38(27)20-35-28)39-19-25-24(30(39)40)17-22(18-26(25)34)21-8-10-23(11-9-21)36-13-15-37(16-14-36)32(42)44-33(2,3)4/h8-11,17-18,20,29H,5-7,12-16,19H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 620.15 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 156515826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).