18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine

C37H32N2O — CID 170543867

IUPAC18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine
SMILESCN(C)c1ccc(C2(c3ccccc3)C=Cc3c(ccc4c5ccccc5c5cc(N(C)C)ccc5c34)O2)cc1
InChIInChI=1S/C37H32N2O/c1-38(2)27-16-14-26(15-17-27)37(25-10-6-5-7-11-25)23-22-33-35(40-37)21-20-31-29-12-8-9-13-30(29)34-24-28(39(3)4)18-19-32(34)36(31)33/h5-24H,1-4H3
InChIKeySITRTBZSYNIOKK-UHFFFAOYSA-N
MW520.68 g/mol
LogP8.63
Rot. Bonds4

About 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine

18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine (PubChem CID 170543867) has the molecular formula C37H32N2O and a molecular weight of 520.68 g/mol. Its IUPAC name is 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine.

Molecular Properties

Compound Name18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine
PubChem CID170543867
Molecular FormulaC37H32N2O
Molecular Weight520.68 g/mol
Exact Mass520.25
IUPAC Name18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine
SMILESCN(C)c1ccc(C2(c3ccccc3)C=Cc3c(ccc4c5ccccc5c5cc(N(C)C)ccc5c34)O2)cc1
InChIInChI=1S/C37H32N2O/c1-38(2)27-16-14-26(15-17-27)37(25-10-6-5-7-11-25)23-22-33-35(40-37)21-20-31-29-12-8-9-13-30(29)34-24-28(39(3)4)18-19-32(34)36(31)33/h5-24H,1-4H3
InChIKeySITRTBZSYNIOKK-UHFFFAOYSA-N
XLogP8.63
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine?
The IUPAC name of 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine (CID 170543867) is 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine.
What is the SMILES notation for 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine?
The canonical SMILES for 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine is CN(C)c1ccc(C2(c3ccccc3)C=Cc3c(ccc4c5ccccc5c5cc(N(C)C)ccc5c34)O2)cc1.
What is the InChIKey of 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine?
The InChIKey is SITRTBZSYNIOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O/c1-38(2)27-16-14-26(15-17-27)37(25-10-6-5-7-11-25)23-22-33-35(40-37)21-20-31-29-12-8-9-13-30(29)34-24-28(39(3)4)18-19-32(34)36(31)33/h5-24H,1-4H3.
What are the key properties of 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine?
18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine has a molecular weight of 520.68 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine is sourced from PubChem (CID 170543867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).