(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C24H31N3O — CID 162421364

IUPAC(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCOc1ccccc1CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C24H31N3O/c1-25-15-16-27-21-12-14-26(13-6-8-18-7-3-4-11-23(18)28-2)17-20(21)19-9-5-10-22(25)24(19)27/h3-5,7,9-11,20-21H,6,8,12-17H2,1-2H3/t20-,21-/m0/s1
InChIKeyWFYFRJAKNJVZMP-SFTDATJTSA-N
MW377.53 g/mol
LogP3.76
Rot. Bonds5

About (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 162421364) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID162421364
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCOc1ccccc1CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C24H31N3O/c1-25-15-16-27-21-12-14-26(13-6-8-18-7-3-4-11-23(18)28-2)17-20(21)19-9-5-10-22(25)24(19)27/h3-5,7,9-11,20-21H,6,8,12-17H2,1-2H3/t20-,21-/m0/s1
InChIKeyWFYFRJAKNJVZMP-SFTDATJTSA-N
XLogP3.76
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 162421364) is (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is COc1ccccc1CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C.
What is the InChIKey of (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is WFYFRJAKNJVZMP-SFTDATJTSA-N. The full InChI is InChI=1S/C24H31N3O/c1-25-15-16-27-21-12-14-26(13-6-8-18-7-3-4-11-23(18)28-2)17-20(21)19-9-5-10-22(25)24(19)27/h3-5,7,9-11,20-21H,6,8,12-17H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 377.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 162421364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).