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

C29H42N4O4S — CID 59191821

IUPACN-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCOCCN(C[C@H]1C[C@@H]1C)c1cc(CCC(=O)[C@H]2NCCC[C@H]2c2ccccc2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H42N4O4S/c1-21-17-24(21)20-33(15-16-37-3)28-19-22(18-27(31-28)32(2)38(4,35)36)12-13-26(34)29-25(11-8-14-30-29)23-9-6-5-7-10-23/h5-7,9-10,18-19,21,24-25,29-30H,8,11-17,20H2,1-4H3/t21-,24+,25-,29-/m0/s1
InChIKeyCVKSUDSQIWAKAQ-PXMCIRSJSA-N
MW542.75 g/mol
LogP3.62
Rot. Bonds13

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

N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 59191821) has the molecular formula C29H42N4O4S and a molecular weight of 542.75 g/mol. Its IUPAC name is N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID59191821
Molecular FormulaC29H42N4O4S
Molecular Weight542.75 g/mol
Exact Mass542.29
IUPAC NameN-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCOCCN(C[C@H]1C[C@@H]1C)c1cc(CCC(=O)[C@H]2NCCC[C@H]2c2ccccc2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H42N4O4S/c1-21-17-24(21)20-33(15-16-37-3)28-19-22(18-27(31-28)32(2)38(4,35)36)12-13-26(34)29-25(11-8-14-30-29)23-9-6-5-7-10-23/h5-7,9-10,18-19,21,24-25,29-30H,8,11-17,20H2,1-4H3/t21-,24+,25-,29-/m0/s1
InChIKeyCVKSUDSQIWAKAQ-PXMCIRSJSA-N
XLogP3.62
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.75
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

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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-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 59191821) is N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide is COCCN(C[C@H]1C[C@@H]1C)c1cc(CCC(=O)[C@H]2NCCC[C@H]2c2ccccc2)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-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is CVKSUDSQIWAKAQ-PXMCIRSJSA-N. The full InChI is InChI=1S/C29H42N4O4S/c1-21-17-24(21)20-33(15-16-37-3)28-19-22(18-27(31-28)32(2)38(4,35)36)12-13-26(34)29-25(11-8-14-30-29)23-9-6-5-7-10-23/h5-7,9-10,18-19,21,24-25,29-30H,8,11-17,20H2,1-4H3/t21-,24+,25-,29-/m0/s1.
What are the key properties of N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-4-[3-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 542.75 g/mol, XLogP of 3.62, 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-oxo-3-[(2S,3S)-3-phenylpiperidin-2-yl]propyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 59191821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).