N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide

C27H35N3O3 — CID 92551899

IUPACN-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(c1)C=C(CN1CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c3ccccn3)C1)CO2
InChIInChI=1S/C27H35N3O3/c1-27(2,3)26(31)29-25(23-9-5-6-12-28-23)20-8-7-13-30(17-20)16-19-14-21-15-22(32-4)10-11-24(21)33-18-19/h5-6,9-12,14-15,20,25H,7-8,13,16-18H2,1-4H3,(H,29,31)/t20-,25+/m0/s1
InChIKeyHREILENEUGTJQZ-NBGIEHNGSA-N
MW449.60 g/mol
LogP4.48
Rot. Bonds6

About N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide

N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide (PubChem CID 92551899) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
PubChem CID92551899
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(c1)C=C(CN1CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c3ccccn3)C1)CO2
InChIInChI=1S/C27H35N3O3/c1-27(2,3)26(31)29-25(23-9-5-6-12-28-23)20-8-7-13-30(17-20)16-19-14-21-15-22(32-4)10-11-24(21)33-18-19/h5-6,9-12,14-15,20,25H,7-8,13,16-18H2,1-4H3,(H,29,31)/t20-,25+/m0/s1
InChIKeyHREILENEUGTJQZ-NBGIEHNGSA-N
XLogP4.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide (CID 92551899) is N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide is COc1ccc2c(c1)C=C(CN1CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c3ccccn3)C1)CO2.
What is the InChIKey of N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide?
The InChIKey is HREILENEUGTJQZ-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-27(2,3)26(31)29-25(23-9-5-6-12-28-23)20-8-7-13-30(17-20)16-19-14-21-15-22(32-4)10-11-24(21)33-18-19/h5-6,9-12,14-15,20,25H,7-8,13,16-18H2,1-4H3,(H,29,31)/t20-,25+/m0/s1.
What are the key properties of N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide?
N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide has a molecular weight of 449.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 92551899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).