(1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one

C37H54N4O — CID 174728911

IUPAC(1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one
SMILESCc1ccc([C@@H](C(=O)[C@H](c2ccc(C)c(C)c2)N2CCCC2CN2CCCC2)N2CCCC2CN2CCCC2)cc1C
InChIInChI=1S/C37H54N4O/c1-27-13-15-31(23-29(27)3)35(40-21-9-11-33(40)25-38-17-5-6-18-38)37(42)36(32-16-14-28(2)30(4)24-32)41-22-10-12-34(41)26-39-19-7-8-20-39/h13-16,23-24,33-36H,5-12,17-22,25-26H2,1-4H3/t33?,34?,35-,36-/m0/s1
InChIKeySCESBPBSTDVQRG-MFTWVQLTSA-N
MW570.87 g/mol
LogP6.39
Rot. Bonds10

About (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one

(1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one (PubChem CID 174728911) has the molecular formula C37H54N4O and a molecular weight of 570.87 g/mol. Its IUPAC name is (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one.

Molecular Properties

Compound Name(1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one
PubChem CID174728911
Molecular FormulaC37H54N4O
Molecular Weight570.87 g/mol
Exact Mass570.43
IUPAC Name(1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one
SMILESCc1ccc([C@@H](C(=O)[C@H](c2ccc(C)c(C)c2)N2CCCC2CN2CCCC2)N2CCCC2CN2CCCC2)cc1C
InChIInChI=1S/C37H54N4O/c1-27-13-15-31(23-29(27)3)35(40-21-9-11-33(40)25-38-17-5-6-18-38)37(42)36(32-16-14-28(2)30(4)24-32)41-22-10-12-34(41)26-39-19-7-8-20-39/h13-16,23-24,33-36H,5-12,17-22,25-26H2,1-4H3/t33?,34?,35-,36-/m0/s1
InChIKeySCESBPBSTDVQRG-MFTWVQLTSA-N
XLogP6.39
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.87
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one?
The IUPAC name of (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one (CID 174728911) is (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one.
What is the SMILES notation for (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one?
The canonical SMILES for (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one is Cc1ccc([C@@H](C(=O)[C@H](c2ccc(C)c(C)c2)N2CCCC2CN2CCCC2)N2CCCC2CN2CCCC2)cc1C.
What is the InChIKey of (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one?
The InChIKey is SCESBPBSTDVQRG-MFTWVQLTSA-N. The full InChI is InChI=1S/C37H54N4O/c1-27-13-15-31(23-29(27)3)35(40-21-9-11-33(40)25-38-17-5-6-18-38)37(42)36(32-16-14-28(2)30(4)24-32)41-22-10-12-34(41)26-39-19-7-8-20-39/h13-16,23-24,33-36H,5-12,17-22,25-26H2,1-4H3/t33?,34?,35-,36-/m0/s1.
What are the key properties of (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one?
(1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one has a molecular weight of 570.87 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1,3-bis(3,4-dimethylphenyl)-1,3-bis[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 174728911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).