[(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate

C23H29N5O4 — CID 68518184

IUPAC[(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate
SMILESC[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc(N3CCN(C(C)(C)C)CC3)c21
InChIInChI=1S/C23H29N5O4/c1-15-13-18(32-22(29)16-5-7-17(8-6-16)28(30)31)20-19(15)21(25-14-24-20)26-9-11-27(12-10-26)23(2,3)4/h5-8,14-15,18H,9-13H2,1-4H3/t15-,18-/m1/s1
InChIKeySVNXJUFRKJQQRE-CRAIPNDOSA-N
MW439.52 g/mol
LogP3.71
Rot. Bonds4

About [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate

[(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate (PubChem CID 68518184) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate
PubChem CID68518184
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name[(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate
SMILESC[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc(N3CCN(C(C)(C)C)CC3)c21
InChIInChI=1S/C23H29N5O4/c1-15-13-18(32-22(29)16-5-7-17(8-6-16)28(30)31)20-19(15)21(25-14-24-20)26-9-11-27(12-10-26)23(2,3)4/h5-8,14-15,18H,9-13H2,1-4H3/t15-,18-/m1/s1
InChIKeySVNXJUFRKJQQRE-CRAIPNDOSA-N
XLogP3.71
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate?
The IUPAC name of [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate (CID 68518184) is [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate.
What is the SMILES notation for [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate?
The canonical SMILES for [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate is C[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc(N3CCN(C(C)(C)C)CC3)c21.
What is the InChIKey of [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate?
The InChIKey is SVNXJUFRKJQQRE-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-15-13-18(32-22(29)16-5-7-17(8-6-16)28(30)31)20-19(15)21(25-14-24-20)26-9-11-27(12-10-26)23(2,3)4/h5-8,14-15,18H,9-13H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate?
[(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate has a molecular weight of 439.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-4-(4-tert-butylpiperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate is sourced from PubChem (CID 68518184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).