(1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine

C22H32N2O5 — CID 176696935

IUPAC(1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
SMILESCOc1cc(CN[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)ccn1
InChIInChI=1S/C22H32N2O5/c1-13-5-6-17-14(2)19(24-12-15-8-10-23-18(11-15)25-4)26-20-22(17)16(13)7-9-21(3,27-20)28-29-22/h8,10-11,13-14,16-17,19-20,24H,5-7,9,12H2,1-4H3/t13-,14-,16+,17+,19-,20-,21-,22-/m1/s1
InChIKeyLPLSCCKAMNDIOI-ISIOTJORSA-N
MW404.51 g/mol
LogP3.39
Rot. Bonds4

About (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine

(1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine (PubChem CID 176696935) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
PubChem CID176696935
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name(1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
SMILESCOc1cc(CN[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)ccn1
InChIInChI=1S/C22H32N2O5/c1-13-5-6-17-14(2)19(24-12-15-8-10-23-18(11-15)25-4)26-20-22(17)16(13)7-9-21(3,27-20)28-29-22/h8,10-11,13-14,16-17,19-20,24H,5-7,9,12H2,1-4H3/t13-,14-,16+,17+,19-,20-,21-,22-/m1/s1
InChIKeyLPLSCCKAMNDIOI-ISIOTJORSA-N
XLogP3.39
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine?
The IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine (CID 176696935) is (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine is COc1cc(CN[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)ccn1.
What is the InChIKey of (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine?
The InChIKey is LPLSCCKAMNDIOI-ISIOTJORSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-13-5-6-17-14(2)19(24-12-15-8-10-23-18(11-15)25-4)26-20-22(17)16(13)7-9-21(3,27-20)28-29-22/h8,10-11,13-14,16-17,19-20,24H,5-7,9,12H2,1-4H3/t13-,14-,16+,17+,19-,20-,21-,22-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine?
(1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine has a molecular weight of 404.51 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,12R,13R)-N-[(2-methoxy-4-pyridinyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine is sourced from PubChem (CID 176696935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).