2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

C20H28N6O — CID 170613107

IUPAC2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESCCNCCCN1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1
InChIInChI=1S/C20H28N6O/c1-2-21-8-5-9-25-10-11-26-15(14-25)13-22-20-18(26)12-17(23-24-20)16-6-3-4-7-19(16)27/h3-4,6-7,12,15,21,27H,2,5,8-11,13-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeySHRYIVQMGZSBQV-HNNXBMFYSA-N
MW368.49 g/mol
LogP1.76
Rot. Bonds6

About 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (PubChem CID 170613107) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.

Molecular Properties

Compound Name2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
PubChem CID170613107
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESCCNCCCN1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1
InChIInChI=1S/C20H28N6O/c1-2-21-8-5-9-25-10-11-26-15(14-25)13-22-20-18(26)12-17(23-24-20)16-6-3-4-7-19(16)27/h3-4,6-7,12,15,21,27H,2,5,8-11,13-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeySHRYIVQMGZSBQV-HNNXBMFYSA-N
XLogP1.76
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[12-[2-(1,3-dioxolan-2-yl)ethyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 162711849
2-[(10S)-12-[(3-methylpiperidin-4-yl)methyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167401087
2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284571
2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol
CID 163294505
4-(2-hydroxyphenyl)-N-piperidin-4-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
CID 167063587
(4-aminopiperidin-1-yl)-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 163294398
2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 168785764
1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 163294565
2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol
CID 156562291
[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[(3S)-piperidin-3-yl]methanone
CID 166459952
2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284599
(2S,4R)-4-hydroxy-1-[(2S)-2-[[1-[3-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]propyl]azetidine-3-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 162711921

Frequently Asked Questions

What is the IUPAC name of 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The IUPAC name of 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (CID 170613107) is 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.
What is the SMILES notation for 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The canonical SMILES for 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is CCNCCCN1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1.
What is the InChIKey of 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The InChIKey is SHRYIVQMGZSBQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-2-21-8-5-9-25-10-11-26-15(14-25)13-22-20-18(26)12-17(23-24-20)16-6-3-4-7-19(16)27/h3-4,6-7,12,15,21,27H,2,5,8-11,13-14H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol has a molecular weight of 368.49 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is sourced from PubChem (CID 170613107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).