[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol

C32H49N5O3 — CID 129267596

IUPAC[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol
SMILESCC(C)(C)c1ccc(CN2CCC(CN(c3ccc(N4CCOCC4)nc3)C(O)NC3CCOCC3)CC2)cc1
InChIInChI=1S/C32H49N5O3/c1-32(2,3)27-6-4-25(5-7-27)23-35-14-10-26(11-15-35)24-37(31(38)34-28-12-18-39-19-13-28)29-8-9-30(33-22-29)36-16-20-40-21-17-36/h4-9,22,26,28,31,34,38H,10-21,23-24H2,1-3H3
InChIKeyGJWATLQHJXWWDA-UHFFFAOYSA-N
MW551.78 g/mol
LogP3.98
Rot. Bonds9

About [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol

[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol (PubChem CID 129267596) has the molecular formula C32H49N5O3 and a molecular weight of 551.78 g/mol. Its IUPAC name is [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol.

Molecular Properties

Compound Name[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol
PubChem CID129267596
Molecular FormulaC32H49N5O3
Molecular Weight551.78 g/mol
Exact Mass551.38
IUPAC Name[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol
SMILESCC(C)(C)c1ccc(CN2CCC(CN(c3ccc(N4CCOCC4)nc3)C(O)NC3CCOCC3)CC2)cc1
InChIInChI=1S/C32H49N5O3/c1-32(2,3)27-6-4-25(5-7-27)23-35-14-10-26(11-15-35)24-37(31(38)34-28-12-18-39-19-13-28)29-8-9-30(33-22-29)36-16-20-40-21-17-36/h4-9,22,26,28,31,34,38H,10-21,23-24H2,1-3H3
InChIKeyGJWATLQHJXWWDA-UHFFFAOYSA-N
XLogP3.98
TPSA73.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide
CID 11635312
N-[(1-benzylpiperidin-4-yl)methyl]-N-(6-morpholin-4-yl-3-pyridinyl)-2-(oxan-4-yl)acetamide
CID 69334741
[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane
CID 129158909
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpyridine-3-sulfonamide
CID 166097378
N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide
CID 67303277
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 11671453
1-benzyl-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]pyrrolidin-3-amine
CID 166097327
2-deuterio-N-(6-morpholin-4-yl-3-pyridinyl)-2-(oxan-4-yl)-N-(piperidin-4-ylmethyl)acetamide
CID 87677657
2-chloro-N-[1-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 118154847
N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline
CID 143811053
N-(1-cyclopentylethyl)-6-morpholin-4-ylpyridin-3-amine
CID 62631562
2-amino-2-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]pentanamide
CID 119839515

Frequently Asked Questions

What is the IUPAC name of [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol?
The IUPAC name of [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol (CID 129267596) is [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol.
What is the SMILES notation for [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol?
The canonical SMILES for [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol is CC(C)(C)c1ccc(CN2CCC(CN(c3ccc(N4CCOCC4)nc3)C(O)NC3CCOCC3)CC2)cc1.
What is the InChIKey of [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol?
The InChIKey is GJWATLQHJXWWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O3/c1-32(2,3)27-6-4-25(5-7-27)23-35-14-10-26(11-15-35)24-37(31(38)34-28-12-18-39-19-13-28)29-8-9-30(33-22-29)36-16-20-40-21-17-36/h4-9,22,26,28,31,34,38H,10-21,23-24H2,1-3H3.
What are the key properties of [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol?
[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol has a molecular weight of 551.78 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol is sourced from PubChem (CID 129267596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).