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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Related Compounds

methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate
CID 134216347
3-methanimidoyl-6-[3-[3-(methylamino)-2-nitrosopropoxy]phenyl]-4-morpholin-4-yl-N-propan-2-ylpyridin-2-amine
CID 134215588
1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216456
(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216423
3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134216508
1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216469
1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 134215594
1-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]piperidine-4-carboxylic acid
CID 56771437
3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol
CID 85472938
1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 134215492
(2S)-1-amino-3-[3-(difluoromethyl)phenoxy]propan-2-ol
CID 142633969
(2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 157072946

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).