[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C30H35ClN2O2 — CID 3680978

IUPAC[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(CN(Cc3ccccc3)Cc3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C30H35ClN2O2/c1-29(2)15-25-16-30(3,20-29)21-33(25)28(34)27-14-13-26(35-27)19-32(17-22-7-5-4-6-8-22)18-23-9-11-24(31)12-10-23/h4-14,25H,15-21H2,1-3H3
InChIKeyDASKZWBBRMYDAK-UHFFFAOYSA-N
MW491.08 g/mol
LogP7.18
Rot. Bonds7

About [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 3680978) has the molecular formula C30H35ClN2O2 and a molecular weight of 491.08 g/mol. Its IUPAC name is [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID3680978
Molecular FormulaC30H35ClN2O2
Molecular Weight491.08 g/mol
Exact Mass490.24
IUPAC Name[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(CN(Cc3ccccc3)Cc3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C30H35ClN2O2/c1-29(2)15-25-16-30(3,20-29)21-33(25)28(34)27-14-13-26(35-27)19-32(17-22-7-5-4-6-8-22)18-23-9-11-24(31)12-10-23/h4-14,25H,15-21H2,1-3H3
InChIKeyDASKZWBBRMYDAK-UHFFFAOYSA-N
XLogP7.18
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 3680978) is [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2ccc(CN(Cc3ccccc3)Cc3ccc(Cl)cc3)o2)C1.
What is the InChIKey of [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is DASKZWBBRMYDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O2/c1-29(2)15-25-16-30(3,20-29)21-33(25)28(34)27-14-13-26(35-27)19-32(17-22-7-5-4-6-8-22)18-23-9-11-24(31)12-10-23/h4-14,25H,15-21H2,1-3H3.
What are the key properties of [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 491.08 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 3680978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).