3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol

C22H30N2O3 — CID 144656504

IUPAC3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol
SMILESCC.CO.O=Cc1ccncc1NC[C@H]1CCOc2cc(C3CC3)ccc21
InChIInChI=1S/C19H20N2O2.C2H6.CH4O/c22-12-16-5-7-20-11-18(16)21-10-15-6-8-23-19-9-14(13-1-2-13)3-4-17(15)19;2*1-2/h3-5,7,9,11-13,15,21H,1-2,6,8,10H2;1-2H3;2H,1H3/t15-;;/m1../s1
InChIKeyOJKNBCJTNLFPAW-QCUBGVIVSA-N
MW370.49 g/mol
LogP4.38
Rot. Bonds5

About 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol

3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol (PubChem CID 144656504) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol.

Molecular Properties

Compound Name3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol
PubChem CID144656504
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol
SMILESCC.CO.O=Cc1ccncc1NC[C@H]1CCOc2cc(C3CC3)ccc21
InChIInChI=1S/C19H20N2O2.C2H6.CH4O/c22-12-16-5-7-20-11-18(16)21-10-15-6-8-23-19-9-14(13-1-2-13)3-4-17(15)19;2*1-2/h3-5,7,9,11-13,15,21H,1-2,6,8,10H2;1-2H3;2H,1H3/t15-;;/m1../s1
InChIKeyOJKNBCJTNLFPAW-QCUBGVIVSA-N
XLogP4.38
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol with MolForge

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Related Compounds

3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde
CID 144656411
methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 155313811
[3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol
CID 155313897
3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 77105139
3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598231
3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118597772
3-[[7-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606488
3-[[6-(2-cyclopropylethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carbaldehyde
CID 144656444
methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 118598155
methoxy-[3-[[(4S)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanol
CID 155364489
3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598002
methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 118598092

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol?
The IUPAC name of 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol (CID 144656504) is 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol.
What is the SMILES notation for 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol?
The canonical SMILES for 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol is CC.CO.O=Cc1ccncc1NC[C@H]1CCOc2cc(C3CC3)ccc21.
What is the InChIKey of 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol?
The InChIKey is OJKNBCJTNLFPAW-QCUBGVIVSA-N. The full InChI is InChI=1S/C19H20N2O2.C2H6.CH4O/c22-12-16-5-7-20-11-18(16)21-10-15-6-8-23-19-9-14(13-1-2-13)3-4-17(15)19;2*1-2/h3-5,7,9,11-13,15,21H,1-2,6,8,10H2;1-2H3;2H,1H3/t15-;;/m1../s1.
What are the key properties of 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol?
3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol has a molecular weight of 370.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol is sourced from PubChem (CID 144656504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).