4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

C30H48N6O3 — CID 10209114

IUPAC4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)CC1
InChIInChI=1S/C30H48N6O3/c1-2-3-4-5-6-7-17-33-30(38)36-19-15-26(16-20-36)35-25-10-8-24(9-11-25)14-18-32-21-27(37)23-39-28-12-13-29(31)34-22-28/h8-13,22,26-27,32,35,37H,2-7,14-21,23H2,1H3,(H2,31,34)(H,33,38)/t27-/m0/s1
InChIKeyDITLKAVAKWGCTE-MHZLTWQESA-N
MW540.75 g/mol
LogP4.18
Rot. Bonds17

About 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (PubChem CID 10209114) has the molecular formula C30H48N6O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
PubChem CID10209114
Molecular FormulaC30H48N6O3
Molecular Weight540.75 g/mol
Exact Mass540.38
IUPAC Name4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)CC1
InChIInChI=1S/C30H48N6O3/c1-2-3-4-5-6-7-17-33-30(38)36-19-15-26(16-20-36)35-25-10-8-24(9-11-25)14-18-32-21-27(37)23-39-28-12-13-29(31)34-22-28/h8-13,22,26-27,32,35,37H,2-7,14-21,23H2,1H3,(H2,31,34)(H,33,38)/t27-/m0/s1
InChIKeyDITLKAVAKWGCTE-MHZLTWQESA-N
XLogP4.18
TPSA124.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (CID 10209114) is 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)CC1.
What is the InChIKey of 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The InChIKey is DITLKAVAKWGCTE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H48N6O3/c1-2-3-4-5-6-7-17-33-30(38)36-19-15-26(16-20-36)35-25-10-8-24(9-11-25)14-18-32-21-27(37)23-39-28-12-13-29(31)34-22-28/h8-13,22,26-27,32,35,37H,2-7,14-21,23H2,1H3,(H2,31,34)(H,33,38)/t27-/m0/s1.
What are the key properties of 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 4.18, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is sourced from PubChem (CID 10209114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).