N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide

C28H42N4O4S — CID 24983796

IUPACN-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCOCCN(C[C@H]1C[C@@H]1C)c1cc(COCC2NCCCC2c2ccccc2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H42N4O4S/c1-21-15-24(21)18-32(13-14-35-3)28-17-22(16-27(30-28)31(2)37(4,33)34)19-36-20-26-25(11-8-12-29-26)23-9-6-5-7-10-23/h5-7,9-10,16-17,21,24-26,29H,8,11-15,18-20H2,1-4H3/t21-,24+,25?,26?/m0/s1
InChIKeyAXJZYGOINFKWOJ-SSJQBSIASA-N
MW530.74 g/mol
LogP3.64
Rot. Bonds13

About N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 24983796) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID24983796
Molecular FormulaC28H42N4O4S
Molecular Weight530.74 g/mol
Exact Mass530.29
IUPAC NameN-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCOCCN(C[C@H]1C[C@@H]1C)c1cc(COCC2NCCCC2c2ccccc2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H42N4O4S/c1-21-15-24(21)18-32(13-14-35-3)28-17-22(16-27(30-28)31(2)37(4,33)34)19-36-20-26-25(11-8-12-29-26)23-9-6-5-7-10-23/h5-7,9-10,16-17,21,24-26,29H,8,11-15,18-20H2,1-4H3/t21-,24+,25?,26?/m0/s1
InChIKeyAXJZYGOINFKWOJ-SSJQBSIASA-N
XLogP3.64
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 24983796) is N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide is COCCN(C[C@H]1C[C@@H]1C)c1cc(COCC2NCCCC2c2ccccc2)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is AXJZYGOINFKWOJ-SSJQBSIASA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-21-15-24(21)18-32(13-14-35-3)28-17-22(16-27(30-28)31(2)37(4,33)34)19-36-20-26-25(11-8-12-29-26)23-9-6-5-7-10-23/h5-7,9-10,16-17,21,24-26,29H,8,11-15,18-20H2,1-4H3/t21-,24+,25?,26?/m0/s1.
What are the key properties of N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 530.74 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[(3-phenylpiperidin-2-yl)methoxymethyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24983796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).