7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate

About 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate (PubChem CID 163269517) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate.

Molecular Properties

Compound Name	7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
PubChem CID	163269517
Molecular Formula	C28H36N6O6
Molecular Weight	552.63 g/mol
Exact Mass	552.27
IUPAC Name	7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
SMILES	CCOC(=O)c1nc2n(c1N1CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C1)CCN(C(=O)OC(C)(C)C)C2
InChI	InChI=1S/C28H36N6O6/c1-5-38-25(35)23-24(34-16-14-32(18-22(34)30-23)26(36)40-28(2,3)4)31-13-15-33(21(17-31)11-12-29)27(37)39-19-20-9-7-6-8-10-20/h6-10,21H,5,11,13-19H2,1-4H3/t21-/m0/s1
InChIKey	XINJTXDDPVZWMP-NRFANRHFSA-N
XLogP	3.55
TPSA	130.23 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate?

The IUPAC name of 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate (CID 163269517) is 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate.

What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate?

The canonical SMILES for 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate is CCOC(=O)c1nc2n(c1N1CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C1)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate?

The InChIKey is XINJTXDDPVZWMP-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-5-38-25(35)23-24(34-16-14-32(18-22(34)30-23)26(36)40-28(2,3)4)31-13-15-33(21(17-31)11-12-29)27(37)39-19-20-9-7-6-8-10-20/h6-10,21H,5,11,13-19H2,1-4H3/t21-/m0/s1.

What are the key properties of 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate?

7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate has a molecular weight of 552.63 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate is sourced from PubChem (CID 163269517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).