1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine

C31H45N5O3 — CID 70897183

IUPAC1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(CCCOc2ccc(-c3nc4ccc(OCCCN5CC[C@H](N(C)C)C5)cc4o3)cc2)C1
InChIInChI=1S/C31H45N5O3/c1-33(2)25-13-17-35(22-25)15-5-19-37-27-9-7-24(8-10-27)31-32-29-12-11-28(21-30(29)39-31)38-20-6-16-36-18-14-26(23-36)34(3)4/h7-12,21,25-26H,5-6,13-20,22-23H2,1-4H3/t25?,26-/m0/s1
InChIKeyBCEDOFGUEOFHMO-AMVUTOCUSA-N
MW535.73 g/mol
LogP4.30
Rot. Bonds13

About 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine

1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 70897183) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID70897183
Molecular FormulaC31H45N5O3
Molecular Weight535.73 g/mol
Exact Mass535.35
IUPAC Name1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(CCCOc2ccc(-c3nc4ccc(OCCCN5CC[C@H](N(C)C)C5)cc4o3)cc2)C1
InChIInChI=1S/C31H45N5O3/c1-33(2)25-13-17-35(22-25)15-5-19-37-27-9-7-24(8-10-27)31-32-29-12-11-28(21-30(29)39-31)38-20-6-16-36-18-14-26(23-36)34(3)4/h7-12,21,25-26H,5-6,13-20,22-23H2,1-4H3/t25?,26-/m0/s1
InChIKeyBCEDOFGUEOFHMO-AMVUTOCUSA-N
XLogP4.30
TPSA57.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine (CID 70897183) is 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(CCCOc2ccc(-c3nc4ccc(OCCCN5CC[C@H](N(C)C)C5)cc4o3)cc2)C1.
What is the InChIKey of 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is BCEDOFGUEOFHMO-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H45N5O3/c1-33(2)25-13-17-35(22-25)15-5-19-37-27-9-7-24(8-10-27)31-32-29-12-11-28(21-30(29)39-31)38-20-6-16-36-18-14-26(23-36)34(3)4/h7-12,21,25-26H,5-6,13-20,22-23H2,1-4H3/t25?,26-/m0/s1.
What are the key properties of 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine?
1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 535.73 g/mol, XLogP of 4.30, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 70897183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).