(4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine

C16H21N3OS — CID 97462159

IUPAC(4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
SMILESC=CCOC[C@H]1c2c(ncn2C)CCN1Cc1ccsc1
InChIInChI=1S/C16H21N3OS/c1-3-7-20-10-15-16-14(17-12-18(16)2)4-6-19(15)9-13-5-8-21-11-13/h3,5,8,11-12,15H,1,4,6-7,9-10H2,2H3/t15-/m0/s1
InChIKeyCMIDDGLURFLXDV-HNNXBMFYSA-N
MW303.43 g/mol
LogP2.78
Rot. Bonds6

About (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine

(4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine (PubChem CID 97462159) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
PubChem CID97462159
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
SMILESC=CCOC[C@H]1c2c(ncn2C)CCN1Cc1ccsc1
InChIInChI=1S/C16H21N3OS/c1-3-7-20-10-15-16-14(17-12-18(16)2)4-6-19(15)9-13-5-8-21-11-13/h3,5,8,11-12,15H,1,4,6-7,9-10H2,2H3/t15-/m0/s1
InChIKeyCMIDDGLURFLXDV-HNNXBMFYSA-N
XLogP2.78
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The IUPAC name of (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine (CID 97462159) is (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine.
What is the SMILES notation for (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The canonical SMILES for (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine is C=CCOC[C@H]1c2c(ncn2C)CCN1Cc1ccsc1.
What is the InChIKey of (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The InChIKey is CMIDDGLURFLXDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-7-20-10-15-16-14(17-12-18(16)2)4-6-19(15)9-13-5-8-21-11-13/h3,5,8,11-12,15H,1,4,6-7,9-10H2,2H3/t15-/m0/s1.
What are the key properties of (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
(4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine has a molecular weight of 303.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 97462159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).