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

C21H28N2O3 — CID 3796052

IUPAC10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCc4ccncc4)C3C3OC132
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
InChIKeyAHOMDMPWVTZNJU-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.70
Rot. Bonds4

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

10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 3796052) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID3796052
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCc4ccncc4)C3C3OC132
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
InChIKeyAHOMDMPWVTZNJU-UHFFFAOYSA-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'}

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Related Compounds

(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 44567737
(1S,2S,4R,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 172040202
5,8a-Dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3478981
8a-Methyl-5-methylene-3-([(pyridin-2-ylmethyl)-amino]-methyl)-decahydro-naphtho[2,3-b]furan-2-one
CID 3640215
8a-Methyl-5-methylene-3-([(pyridin-3-ylmethyl)-amino]-methyl)-decahydro-naphtho[2,3-b]furan-2-one
CID 4271074
(3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one
CID 58356460
3a,5a-Dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one
CID 76731967
[(2R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
CID 90195921
(2,16-Dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl) acetate
CID 123789030
[(2R,5S,7R,9S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
CID 126761315
[(2R,5S,7S,9R,16S)-2,16-dimethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
CID 126761319
(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(pyridin-2-ylmethylamino)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 1762671

Frequently Asked Questions

What is the IUPAC name of 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 10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 3796052) is 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 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 10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC1CCCC2(C)CC3OC(=O)C(CNCc4ccncc4)C3C3OC132.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
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 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 3796052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).