(1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C21H28N2O3 — CID 163071990

IUPAC(1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccncc4)[C@@H]3[C@@H]3O[C@]132
InChIInChI=1S/C21H28N2O3/c1-13-4-3-7-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)12-23-11-14-5-8-22-9-6-14/h5-6,8-9,13,15-18,23H,3-4,7,10-12H2,1-2H3/t13-,15+,16-,17+,18+,20+,21-/m1/s1
InChIKeyAHOMDMPWVTZNJU-RYIDSSIKSA-N
MW356.47 g/mol
LogP2.70
Rot. Bonds4

About (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 163071990) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID163071990
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccncc4)[C@@H]3[C@@H]3O[C@]132
InChIInChI=1S/C21H28N2O3/c1-13-4-3-7-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)12-23-11-14-5-8-22-9-6-14/h5-6,8-9,13,15-18,23H,3-4,7,10-12H2,1-2H3/t13-,15+,16-,17+,18+,20+,21-/m1/s1
InChIKeyAHOMDMPWVTZNJU-RYIDSSIKSA-N
XLogP2.70
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 163071990) is (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccncc4)[C@@H]3[C@@H]3O[C@]132.
What is the InChIKey of (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is AHOMDMPWVTZNJU-RYIDSSIKSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13-4-3-7-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)12-23-11-14-5-8-22-9-6-14/h5-6,8-9,13,15-18,23H,3-4,7,10-12H2,1-2H3/t13-,15+,16-,17+,18+,20+,21-/m1/s1.
What are the key properties of (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 356.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 163071990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).