2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

C29H37BrClN3O2 — CID 67370429

IUPAC2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCCC(=O)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1.Cl
InChIInChI=1S/C29H36BrN3O2.ClH/c1-2-27(34)33-20-24(26(21-33)23-6-4-3-5-7-23)19-31-15-12-29(13-16-31)14-17-32(28(29)35)18-22-8-10-25(30)11-9-22;/h3-11,24,26H,2,12-21H2,1H3;1H/t24-,26+;/m0./s1
InChIKeyRISHKJAWHDVFKO-ZFGDHOEWSA-N
MW574.99 g/mol
LogP5.34
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67370429) has the molecular formula C29H37BrClN3O2 and a molecular weight of 574.99 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
PubChem CID67370429
Molecular FormulaC29H37BrClN3O2
Molecular Weight574.99 g/mol
Exact Mass573.18
IUPAC Name2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCCC(=O)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1.Cl
InChIInChI=1S/C29H36BrN3O2.ClH/c1-2-27(34)33-20-24(26(21-33)23-6-4-3-5-7-23)19-31-15-12-29(13-16-31)14-17-32(28(29)35)18-22-8-10-25(30)11-9-22;/h3-11,24,26H,2,12-21H2,1H3;1H/t24-,26+;/m0./s1
InChIKeyRISHKJAWHDVFKO-ZFGDHOEWSA-N
XLogP5.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67370429) is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is CCC(=O)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is RISHKJAWHDVFKO-ZFGDHOEWSA-N. The full InChI is InChI=1S/C29H36BrN3O2.ClH/c1-2-27(34)33-20-24(26(21-33)23-6-4-3-5-7-23)19-31-15-12-29(13-16-31)14-17-32(28(29)35)18-22-8-10-25(30)11-9-22;/h3-11,24,26H,2,12-21H2,1H3;1H/t24-,26+;/m0./s1.
What are the key properties of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 574.99 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67370429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).