N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide

C20H31N5O2 — CID 118263746

IUPACN-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
SMILESC/C(N)=N\C(=O)c1cnc(N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)c(C)c1
InChIInChI=1S/C20H31N5O2/c1-13-10-15(20(27)23-14(2)21)11-22-19(13)25-9-8-17(18(26)12-25)24-16-6-4-3-5-7-16/h10-11,16-18,24,26H,3-9,12H2,1-2H3,(H2,21,23,27)/t17-,18-/m1/s1
InChIKeyBBLXLQPBWDZMPX-QZTJIDSGSA-N
MW373.50 g/mol
LogP1.77
Rot. Bonds4

About N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide

N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide (PubChem CID 118263746) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
PubChem CID118263746
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
SMILESC/C(N)=N\C(=O)c1cnc(N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)c(C)c1
InChIInChI=1S/C20H31N5O2/c1-13-10-15(20(27)23-14(2)21)11-22-19(13)25-9-8-17(18(26)12-25)24-16-6-4-3-5-7-16/h10-11,16-18,24,26H,3-9,12H2,1-2H3,(H2,21,23,27)/t17-,18-/m1/s1
InChIKeyBBLXLQPBWDZMPX-QZTJIDSGSA-N
XLogP1.77
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide (CID 118263746) is N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide is C/C(N)=N\C(=O)c1cnc(N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)c(C)c1.
What is the InChIKey of N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
The InChIKey is BBLXLQPBWDZMPX-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-13-10-15(20(27)23-14(2)21)11-22-19(13)25-9-8-17(18(26)12-25)24-16-6-4-3-5-7-16/h10-11,16-18,24,26H,3-9,12H2,1-2H3,(H2,21,23,27)/t17-,18-/m1/s1.
What are the key properties of N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-6-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 118263746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).