methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate

C30H39BrN2O3 — CID 168954425

IUPACmethyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC3(CC2)CC(N2CCOC[C@H]2c2ccccc2C(C)C)[C@@H]3C)cc1Br
InChIInChI=1S/C30H39BrN2O3/c1-20(2)23-7-5-6-8-24(23)28-19-36-16-15-33(28)27-18-30(21(27)3)11-13-32(14-12-30)22-9-10-25(26(31)17-22)29(34)35-4/h5-10,17,20-21,27-28H,11-16,18-19H2,1-4H3/t21-,27?,28-/m0/s1
InChIKeyACBZPNDNIXLBHE-GHSRMECKSA-N
MW555.56 g/mol
LogP6.43
Rot. Bonds5

About methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate

methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate (PubChem CID 168954425) has the molecular formula C30H39BrN2O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate
PubChem CID168954425
Molecular FormulaC30H39BrN2O3
Molecular Weight555.56 g/mol
Exact Mass554.21
IUPAC Namemethyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC3(CC2)CC(N2CCOC[C@H]2c2ccccc2C(C)C)[C@@H]3C)cc1Br
InChIInChI=1S/C30H39BrN2O3/c1-20(2)23-7-5-6-8-24(23)28-19-36-16-15-33(28)27-18-30(21(27)3)11-13-32(14-12-30)22-9-10-25(26(31)17-22)29(34)35-4/h5-10,17,20-21,27-28H,11-16,18-19H2,1-4H3/t21-,27?,28-/m0/s1
InChIKeyACBZPNDNIXLBHE-GHSRMECKSA-N
XLogP6.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate with MolForge

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Related Compounds

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methyl 2-methyl-4-morpholin-4-ylbenzoate
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N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
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CID 168760956

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate?
The IUPAC name of methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate (CID 168954425) is methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate.
What is the SMILES notation for methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate?
The canonical SMILES for methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate is COC(=O)c1ccc(N2CCC3(CC2)CC(N2CCOC[C@H]2c2ccccc2C(C)C)[C@@H]3C)cc1Br.
What is the InChIKey of methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate?
The InChIKey is ACBZPNDNIXLBHE-GHSRMECKSA-N. The full InChI is InChI=1S/C30H39BrN2O3/c1-20(2)23-7-5-6-8-24(23)28-19-36-16-15-33(28)27-18-30(21(27)3)11-13-32(14-12-30)22-9-10-25(26(31)17-22)29(34)35-4/h5-10,17,20-21,27-28H,11-16,18-19H2,1-4H3/t21-,27?,28-/m0/s1.
What are the key properties of methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate?
methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate has a molecular weight of 555.56 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[(3R)-3-methyl-2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate is sourced from PubChem (CID 168954425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).