methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate

C26H37N5O4 — CID 134216347

IUPACmethyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate
SMILES[H]/N=C/c1c(N2CCC(C(=O)OC)CC2)cc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)C
InChIInChI=1S/C26H37N5O4/c1-17(2)29-25-22(14-27)24(31-10-8-18(9-11-31)26(33)34-4)13-23(30-25)19-6-5-7-21(12-19)35-16-20(32)15-28-3/h5-7,12-14,17-18,20,27-28,32H,8-11,15-16H2,1-4H3,(H,29,30)/b27-14+
InChIKeyNBFNYBLBBMSIAT-MZJWZYIUSA-N
MW483.61 g/mol
LogP2.92
Rot. Bonds11

About methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate

methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate (PubChem CID 134216347) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate
PubChem CID134216347
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Namemethyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate
SMILES[H]/N=C/c1c(N2CCC(C(=O)OC)CC2)cc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)C
InChIInChI=1S/C26H37N5O4/c1-17(2)29-25-22(14-27)24(31-10-8-18(9-11-31)26(33)34-4)13-23(30-25)19-6-5-7-21(12-19)35-16-20(32)15-28-3/h5-7,12-14,17-18,20,27-28,32H,8-11,15-16H2,1-4H3,(H,29,30)/b27-14+
InChIKeyNBFNYBLBBMSIAT-MZJWZYIUSA-N
XLogP2.92
TPSA119.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid
CID 134216352
3-methanimidoyl-6-[3-[3-(methylamino)-2-nitrosopropoxy]phenyl]-4-morpholin-4-yl-N-propan-2-ylpyridin-2-amine
CID 134215588
(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216423
1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216456
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-[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
[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamic acid
CID 130476080
1-[3-(4-amino-5-methyl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 144707881
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145047409

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate (CID 134216347) is methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate is [H]/N=C/c1c(N2CCC(C(=O)OC)CC2)cc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)C.
What is the InChIKey of methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate?
The InChIKey is NBFNYBLBBMSIAT-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-17(2)29-25-22(14-27)24(31-10-8-18(9-11-31)26(33)34-4)13-23(30-25)19-6-5-7-21(12-19)35-16-20(32)15-28-3/h5-7,12-14,17-18,20,27-28,32H,8-11,15-16H2,1-4H3,(H,29,30)/b27-14+.
What are the key properties of methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate?
methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 134216347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).