1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid

C24H33N5O4 — CID 134216352

IUPAC1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid
SMILES[H]/N=C/c1c(N2CCC(C(=O)O)CC2)cc(-c2cccc(OCC(O)CN)c2)nc1NC(C)C
InChIInChI=1S/C24H33N5O4/c1-15(2)27-23-20(13-26)22(29-8-6-16(7-9-29)24(31)32)11-21(28-23)17-4-3-5-19(10-17)33-14-18(30)12-25/h3-5,10-11,13,15-16,18,26,30H,6-9,12,14,25H2,1-2H3,(H,27,28)(H,31,32)/b26-13+
InChIKeyLJWFINHGRJEPCK-LGJNPRDNSA-N
MW455.56 g/mol
LogP2.57
Rot. Bonds10

About 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid

1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 134216352) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid
PubChem CID134216352
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid
SMILES[H]/N=C/c1c(N2CCC(C(=O)O)CC2)cc(-c2cccc(OCC(O)CN)c2)nc1NC(C)C
InChIInChI=1S/C24H33N5O4/c1-15(2)27-23-20(13-26)22(29-8-6-16(7-9-29)24(31)32)11-21(28-23)17-4-3-5-19(10-17)33-14-18(30)12-25/h3-5,10-11,13,15-16,18,26,30H,6-9,12,14,25H2,1-2H3,(H,27,28)(H,31,32)/b26-13+
InChIKeyLJWFINHGRJEPCK-LGJNPRDNSA-N
XLogP2.57
TPSA144.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid (CID 134216352) is 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid is [H]/N=C/c1c(N2CCC(C(=O)O)CC2)cc(-c2cccc(OCC(O)CN)c2)nc1NC(C)C.
What is the InChIKey of 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is LJWFINHGRJEPCK-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-15(2)27-23-20(13-26)22(29-8-6-16(7-9-29)24(31)32)11-21(28-23)17-4-3-5-19(10-17)33-14-18(30)12-25/h3-5,10-11,13,15-16,18,26,30H,6-9,12,14,25H2,1-2H3,(H,27,28)(H,31,32)/b26-13+.
What are the key properties of 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 2.57, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 134216352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).