[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone

C32H45N3O4 — CID 58035103

IUPAC[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nccc(CC[C@H]3CCC[C@@H](c4ccc(C)cc4)O3)c2C)CC1
InChIInChI=1S/C32H45N3O4/c1-22-7-9-25(10-8-22)29-6-4-5-27(39-29)12-11-24-13-17-33-31(23(24)2)32(36)35-18-14-26(15-19-35)34-28-16-20-38-21-30(28)37-3/h7-10,13,17,26-30,34H,4-6,11-12,14-16,18-21H2,1-3H3/t27-,28+,29+,30-/m1/s1
InChIKeyBHEVMRDHJLWNMR-IBHPWDLASA-N
MW535.73 g/mol
LogP4.94
Rot. Bonds8

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone (PubChem CID 58035103) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone
PubChem CID58035103
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nccc(CC[C@H]3CCC[C@@H](c4ccc(C)cc4)O3)c2C)CC1
InChIInChI=1S/C32H45N3O4/c1-22-7-9-25(10-8-22)29-6-4-5-27(39-29)12-11-24-13-17-33-31(23(24)2)32(36)35-18-14-26(15-19-35)34-28-16-20-38-21-30(28)37-3/h7-10,13,17,26-30,34H,4-6,11-12,14-16,18-21H2,1-3H3/t27-,28+,29+,30-/m1/s1
InChIKeyBHEVMRDHJLWNMR-IBHPWDLASA-N
XLogP4.94
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone?
The IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone (CID 58035103) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nccc(CC[C@H]3CCC[C@@H](c4ccc(C)cc4)O3)c2C)CC1.
What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone?
The InChIKey is BHEVMRDHJLWNMR-IBHPWDLASA-N. The full InChI is InChI=1S/C32H45N3O4/c1-22-7-9-25(10-8-22)29-6-4-5-27(39-29)12-11-24-13-17-33-31(23(24)2)32(36)35-18-14-26(15-19-35)34-28-16-20-38-21-30(28)37-3/h7-10,13,17,26-30,34H,4-6,11-12,14-16,18-21H2,1-3H3/t27-,28+,29+,30-/m1/s1.
What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone?
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone has a molecular weight of 535.73 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58035103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).