1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine

C24H31N3O2 — CID 51595316

IUPAC1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCCN1CCC[C@H]1CN(CC1=Cc2cc(OC)ccc2OC1)Cc1cccnc1
InChIInChI=1S/C24H31N3O2/c1-3-27-11-5-7-22(27)17-26(15-19-6-4-10-25-14-19)16-20-12-21-13-23(28-2)8-9-24(21)29-18-20/h4,6,8-10,12-14,22H,3,5,7,11,15-18H2,1-2H3/t22-/m0/s1
InChIKeyQAXZWVAWZPLZBQ-QFIPXVFZSA-N
MW393.53 g/mol
LogP3.85
Rot. Bonds8

About 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine

1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 51595316) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID51595316
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCCN1CCC[C@H]1CN(CC1=Cc2cc(OC)ccc2OC1)Cc1cccnc1
InChIInChI=1S/C24H31N3O2/c1-3-27-11-5-7-22(27)17-26(15-19-6-4-10-25-14-19)16-20-12-21-13-23(28-2)8-9-24(21)29-18-20/h4,6,8-10,12-14,22H,3,5,7,11,15-18H2,1-2H3/t22-/m0/s1
InChIKeyQAXZWVAWZPLZBQ-QFIPXVFZSA-N
XLogP3.85
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine (CID 51595316) is 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine is CCN1CCC[C@H]1CN(CC1=Cc2cc(OC)ccc2OC1)Cc1cccnc1.
What is the InChIKey of 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is QAXZWVAWZPLZBQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-27-11-5-7-22(27)17-26(15-19-6-4-10-25-14-19)16-20-12-21-13-23(28-2)8-9-24(21)29-18-20/h4,6,8-10,12-14,22H,3,5,7,11,15-18H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 393.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 51595316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).