tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C32H39BrN2O5 — CID 175973134

IUPACtert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc(C3=C(Br)COc4cc(OC5CCCCO5)ccc43)cc1)C2
InChIInChI=1S/C32H39BrN2O5/c1-31(2,3)40-30(36)34-15-13-32(14-16-34)20-35(21-32)23-9-7-22(8-10-23)29-25-12-11-24(18-27(25)38-19-26(29)33)39-28-6-4-5-17-37-28/h7-12,18,28H,4-6,13-17,19-21H2,1-3H3
InChIKeyUYKMJGXVQWQHCB-UHFFFAOYSA-N
MW611.58 g/mol
LogP6.98
Rot. Bonds4

About tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 175973134) has the molecular formula C32H39BrN2O5 and a molecular weight of 611.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID175973134
Molecular FormulaC32H39BrN2O5
Molecular Weight611.58 g/mol
Exact Mass610.20
IUPAC Nametert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc(C3=C(Br)COc4cc(OC5CCCCO5)ccc43)cc1)C2
InChIInChI=1S/C32H39BrN2O5/c1-31(2,3)40-30(36)34-15-13-32(14-16-34)20-35(21-32)23-9-7-22(8-10-23)29-25-12-11-24(18-27(25)38-19-26(29)33)39-28-6-4-5-17-37-28/h7-12,18,28H,4-6,13-17,19-21H2,1-3H3
InChIKeyUYKMJGXVQWQHCB-UHFFFAOYSA-N
XLogP6.98
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate
CID 175662069
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
tert-butyl 2-(6-cyano-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
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tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 70648231
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 2-(2-phenylcyclohexyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167141572
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tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 4-[2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidine-1-carboxylate
CID 166142994
2-tert-butyl-4-(oxan-2-yloxy)phenol
CID 12842791
tert-butyl 4-(oxan-2-yloxy)piperidine-1-carboxylate
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tert-butyl 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 175973134) is tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc(C3=C(Br)COc4cc(OC5CCCCO5)ccc43)cc1)C2.
What is the InChIKey of tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is UYKMJGXVQWQHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN2O5/c1-31(2,3)40-30(36)34-15-13-32(14-16-34)20-35(21-32)23-9-7-22(8-10-23)29-25-12-11-24(18-27(25)38-19-26(29)33)39-28-6-4-5-17-37-28/h7-12,18,28H,4-6,13-17,19-21H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 611.58 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-bromo-7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 175973134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).