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

C27H33N3O6 — CID 118400854

IUPAC(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide
SMILESCO[C@H]1OC(CNC(=O)/C(C#N)=C(\C)c2ccc3cc(N4CCCCC4)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H33N3O6/c1-16(17-6-7-19-13-20(9-8-18(19)12-17)30-10-4-3-5-11-30)21(14-28)26(34)29-15-22-23(31)24(32)25(33)27(35-2)36-22/h6-9,12-13,22-25,27,31-33H,3-5,10-11,15H2,1-2H3,(H,29,34)/b21-16+/t22?,23-,24+,25-,27+/m1/s1
InChIKeyXZZDZMSDQMNHHB-PNENOQLUSA-N
MW495.58 g/mol
LogP1.70
Rot. Bonds6

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

(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide (PubChem CID 118400854) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide
PubChem CID118400854
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide
SMILESCO[C@H]1OC(CNC(=O)/C(C#N)=C(\C)c2ccc3cc(N4CCCCC4)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H33N3O6/c1-16(17-6-7-19-13-20(9-8-18(19)12-17)30-10-4-3-5-11-30)21(14-28)26(34)29-15-22-23(31)24(32)25(33)27(35-2)36-22/h6-9,12-13,22-25,27,31-33H,3-5,10-11,15H2,1-2H3,(H,29,34)/b21-16+/t22?,23-,24+,25-,27+/m1/s1
InChIKeyXZZDZMSDQMNHHB-PNENOQLUSA-N
XLogP1.70
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide?
The IUPAC name of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide (CID 118400854) is (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide is CO[C@H]1OC(CNC(=O)/C(C#N)=C(\C)c2ccc3cc(N4CCCCC4)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide?
The InChIKey is XZZDZMSDQMNHHB-PNENOQLUSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-16(17-6-7-19-13-20(9-8-18(19)12-17)30-10-4-3-5-11-30)21(14-28)26(34)29-15-22-23(31)24(32)25(33)27(35-2)36-22/h6-9,12-13,22-25,27,31-33H,3-5,10-11,15H2,1-2H3,(H,29,34)/b21-16+/t22?,23-,24+,25-,27+/m1/s1.
What are the key properties of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide?
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide has a molecular weight of 495.58 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide is sourced from PubChem (CID 118400854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).