(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide

C27H33N3O4 — CID 122683059

IUPAC(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide
SMILESCC1C(O)C[C@H](CNC(=O)/C(C#N)=C/c2ccc3cc(N4CCCCC4)ccc3c2)C(O)C1O
InChIInChI=1S/C27H33N3O4/c1-17-24(31)14-22(26(33)25(17)32)16-29-27(34)21(15-28)12-18-5-6-20-13-23(8-7-19(20)11-18)30-9-3-2-4-10-30/h5-8,11-13,17,22,24-26,31-33H,2-4,9-10,14,16H2,1H3,(H,29,34)/b21-12+/t17?,22-,24?,25?,26?/m1/s1
InChIKeyYPQIULAPKVWMKW-UIFMQOPRSA-N
MW463.58 g/mol
LogP2.59
Rot. Bonds5

About (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide

(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide (PubChem CID 122683059) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide
PubChem CID122683059
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide
SMILESCC1C(O)C[C@H](CNC(=O)/C(C#N)=C/c2ccc3cc(N4CCCCC4)ccc3c2)C(O)C1O
InChIInChI=1S/C27H33N3O4/c1-17-24(31)14-22(26(33)25(17)32)16-29-27(34)21(15-28)12-18-5-6-20-13-23(8-7-19(20)11-18)30-9-3-2-4-10-30/h5-8,11-13,17,22,24-26,31-33H,2-4,9-10,14,16H2,1H3,(H,29,34)/b21-12+/t17?,22-,24?,25?,26?/m1/s1
InChIKeyYPQIULAPKVWMKW-UIFMQOPRSA-N
XLogP2.59
TPSA116.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide
CID 123418061
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144928034
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
CID 177047614
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 118384244
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 147371129
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 2-aminoacetate
CID 177047687
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 122682464
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite
CID 144928098
(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
CID 166480533
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide (CID 122683059) is (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide is CC1C(O)C[C@H](CNC(=O)/C(C#N)=C/c2ccc3cc(N4CCCCC4)ccc3c2)C(O)C1O.
What is the InChIKey of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide?
The InChIKey is YPQIULAPKVWMKW-UIFMQOPRSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-17-24(31)14-22(26(33)25(17)32)16-29-27(34)21(15-28)12-18-5-6-20-13-23(8-7-19(20)11-18)30-9-3-2-4-10-30/h5-8,11-13,17,22,24-26,31-33H,2-4,9-10,14,16H2,1H3,(H,29,34)/b21-12+/t17?,22-,24?,25?,26?/m1/s1.
What are the key properties of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide?
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide has a molecular weight of 463.58 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide is sourced from PubChem (CID 122683059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).