(3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne

C53H70N4O4 — CID 157480922

IUPAC(3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne
SMILESC#CC#CC.CCOC(=O)CCCCCN1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](OC)C1.CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H40N2O3.C20H26N2O.C5H4/c1-3-33-28(31)17-11-6-12-19-29-20-18-26(27(23-29)32-2)30(21-24-13-7-4-8-14-24)22-25-15-9-5-10-16-25;1-23-20-14-21-13-12-19(20)22(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18;1-3-5-4-2/h4-5,7-10,13-16,26-27H,3,6,11-12,17-23H2,1-2H3;2-11,19-21H,12-16H2,1H3;1H,2H3/t26-,27+;19-,20+;/m11./s1
InChIKeyBWDMWOOXMBNCHA-QYITXAQLSA-N
MW827.17 g/mol
LogP8.61
Rot. Bonds19

About (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne

(3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne (PubChem CID 157480922) has the molecular formula C53H70N4O4 and a molecular weight of 827.17 g/mol. Its IUPAC name is (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne.

Molecular Properties

Compound Name(3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne
PubChem CID157480922
Molecular FormulaC53H70N4O4
Molecular Weight827.17 g/mol
Exact Mass826.54
IUPAC Name(3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne
SMILESC#CC#CC.CCOC(=O)CCCCCN1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](OC)C1.CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H40N2O3.C20H26N2O.C5H4/c1-3-33-28(31)17-11-6-12-19-29-20-18-26(27(23-29)32-2)30(21-24-13-7-4-8-14-24)22-25-15-9-5-10-16-25;1-23-20-14-21-13-12-19(20)22(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18;1-3-5-4-2/h4-5,7-10,13-16,26-27H,3,6,11-12,17-23H2,1-2H3;2-11,19-21H,12-16H2,1H3;1H,2H3/t26-,27+;19-,20+;/m11./s1
InChIKeyBWDMWOOXMBNCHA-QYITXAQLSA-N
XLogP8.61
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.17
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne?
The IUPAC name of (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne (CID 157480922) is (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne.
What is the SMILES notation for (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne?
The canonical SMILES for (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne is C#CC#CC.CCOC(=O)CCCCCN1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](OC)C1.CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne?
The InChIKey is BWDMWOOXMBNCHA-QYITXAQLSA-N. The full InChI is InChI=1S/C28H40N2O3.C20H26N2O.C5H4/c1-3-33-28(31)17-11-6-12-19-29-20-18-26(27(23-29)32-2)30(21-24-13-7-4-8-14-24)22-25-15-9-5-10-16-25;1-23-20-14-21-13-12-19(20)22(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18;1-3-5-4-2/h4-5,7-10,13-16,26-27H,3,6,11-12,17-23H2,1-2H3;2-11,19-21H,12-16H2,1H3;1H,2H3/t26-,27+;19-,20+;/m11./s1.
What are the key properties of (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne?
(3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne has a molecular weight of 827.17 g/mol, XLogP of 8.61, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne is sourced from PubChem (CID 157480922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).