tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate

C27H32BrN5O5 — CID 22270179

IUPACtert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H32BrN5O5/c1-27(2,3)38-26(34)32-11-9-18(10-12-32)6-5-13-37-24-16-22-21(15-23(24)33(35)36)25(30-17-29-22)31-20-8-4-7-19(28)14-20/h4,7-8,14-18H,5-6,9-13H2,1-3H3,(H,29,30,31)
InChIKeyPGZUJIZSHJFJIZ-UHFFFAOYSA-N
MW586.49 g/mol
LogP6.85
Rot. Bonds8

About tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate (PubChem CID 22270179) has the molecular formula C27H32BrN5O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate
PubChem CID22270179
Molecular FormulaC27H32BrN5O5
Molecular Weight586.49 g/mol
Exact Mass585.16
IUPAC Nametert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H32BrN5O5/c1-27(2,3)38-26(34)32-11-9-18(10-12-32)6-5-13-37-24-16-22-21(15-23(24)33(35)36)25(30-17-29-22)31-20-8-4-7-19(28)14-20/h4,7-8,14-18H,5-6,9-13H2,1-3H3,(H,29,30,31)
InChIKeyPGZUJIZSHJFJIZ-UHFFFAOYSA-N
XLogP6.85
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate (CID 22270179) is tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate?
The InChIKey is PGZUJIZSHJFJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O5/c1-27(2,3)38-26(34)32-11-9-18(10-12-32)6-5-13-37-24-16-22-21(15-23(24)33(35)36)25(30-17-29-22)31-20-8-4-7-19(28)14-20/h4,7-8,14-18H,5-6,9-13H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate has a molecular weight of 586.49 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 22270179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).