3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide

C33H45N5O3 — CID 138654638

IUPAC3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide
SMILESC=C(c1c(N(C)C)ncc(NC(=O)c2ccc(OC)c(C#N)c2)c1C)[C@@H]1CCN(C(=O)[C@H](C)C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C33H45N5O3/c1-20(24-14-15-38(33(7,8)17-24)31(40)22(3)32(4,5)6)28-21(2)26(19-35-29(28)37(9)10)36-30(39)23-12-13-27(41-11)25(16-23)18-34/h12-13,16,19,22,24H,1,14-15,17H2,2-11H3,(H,36,39)/t22-,24+/m0/s1
InChIKeyJRXHNGZUGRCYKT-LADGPHEKSA-N
MW559.76 g/mol
LogP6.30
Rot. Bonds7

About 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide

3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide (PubChem CID 138654638) has the molecular formula C33H45N5O3 and a molecular weight of 559.76 g/mol. Its IUPAC name is 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide
PubChem CID138654638
Molecular FormulaC33H45N5O3
Molecular Weight559.76 g/mol
Exact Mass559.35
IUPAC Name3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide
SMILESC=C(c1c(N(C)C)ncc(NC(=O)c2ccc(OC)c(C#N)c2)c1C)[C@@H]1CCN(C(=O)[C@H](C)C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C33H45N5O3/c1-20(24-14-15-38(33(7,8)17-24)31(40)22(3)32(4,5)6)28-21(2)26(19-35-29(28)37(9)10)36-30(39)23-12-13-27(41-11)25(16-23)18-34/h12-13,16,19,22,24H,1,14-15,17H2,2-11H3,(H,36,39)/t22-,24+/m0/s1
InChIKeyJRXHNGZUGRCYKT-LADGPHEKSA-N
XLogP6.30
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide?
The IUPAC name of 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide (CID 138654638) is 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide.
What is the SMILES notation for 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide?
The canonical SMILES for 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide is C=C(c1c(N(C)C)ncc(NC(=O)c2ccc(OC)c(C#N)c2)c1C)[C@@H]1CCN(C(=O)[C@H](C)C(C)(C)C)C(C)(C)C1.
What is the InChIKey of 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide?
The InChIKey is JRXHNGZUGRCYKT-LADGPHEKSA-N. The full InChI is InChI=1S/C33H45N5O3/c1-20(24-14-15-38(33(7,8)17-24)31(40)22(3)32(4,5)6)28-21(2)26(19-35-29(28)37(9)10)36-30(39)23-12-13-27(41-11)25(16-23)18-34/h12-13,16,19,22,24H,1,14-15,17H2,2-11H3,(H,36,39)/t22-,24+/m0/s1.
What are the key properties of 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide?
3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide has a molecular weight of 559.76 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide is sourced from PubChem (CID 138654638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).