(1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol

C19H31N3O3 — CID 118783758

IUPAC(1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
SMILESCCCn1ncc(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1C
InChIInChI=1S/C19H31N3O3/c1-3-6-22-14(2)15(9-20-22)10-21-11-16-12-25-8-5-19(16,23)17-13-24-7-4-18(17)21/h9,16-18,23H,3-8,10-13H2,1-2H3/t16-,17+,18-,19-/m0/s1
InChIKeyZEBRCOPPZBVNQT-RDGPPVDQSA-N
MW349.48 g/mol
LogP1.59
Rot. Bonds4

About (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol

(1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol (PubChem CID 118783758) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol.

Molecular Properties

Compound Name(1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
PubChem CID118783758
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name(1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
SMILESCCCn1ncc(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1C
InChIInChI=1S/C19H31N3O3/c1-3-6-22-14(2)15(9-20-22)10-21-11-16-12-25-8-5-19(16,23)17-13-24-7-4-18(17)21/h9,16-18,23H,3-8,10-13H2,1-2H3/t16-,17+,18-,19-/m0/s1
InChIKeyZEBRCOPPZBVNQT-RDGPPVDQSA-N
XLogP1.59
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
The IUPAC name of (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol (CID 118783758) is (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol.
What is the SMILES notation for (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
The canonical SMILES for (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol is CCCn1ncc(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1C.
What is the InChIKey of (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
The InChIKey is ZEBRCOPPZBVNQT-RDGPPVDQSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-3-6-22-14(2)15(9-20-22)10-21-11-16-12-25-8-5-19(16,23)17-13-24-7-4-18(17)21/h9,16-18,23H,3-8,10-13H2,1-2H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
(1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol has a molecular weight of 349.48 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol is sourced from PubChem (CID 118783758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).