(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide

C26H45N7O3 — CID 10164169

IUPAC(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
SMILESCCN(CC)C(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C26H45N7O3/c1-4-32(5-2)25(35)29-24(33-15-17-36-18-16-33)28-22(19-21-9-7-6-8-10-21)23(34)30-26(20-27)11-13-31(3)14-12-26/h21-22H,4-19H2,1-3H3,(H,30,34)(H,28,29,35)/t22-/m0/s1
InChIKeyOCINBPTXHFYLEG-QFIPXVFZSA-N
MW503.69 g/mol
LogP2.17
Rot. Bonds7

About (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide

(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide (PubChem CID 10164169) has the molecular formula C26H45N7O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
PubChem CID10164169
Molecular FormulaC26H45N7O3
Molecular Weight503.69 g/mol
Exact Mass503.36
IUPAC Name(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
SMILESCCN(CC)C(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C26H45N7O3/c1-4-32(5-2)25(35)29-24(33-15-17-36-18-16-33)28-22(19-21-9-7-6-8-10-21)23(34)30-26(20-27)11-13-31(3)14-12-26/h21-22H,4-19H2,1-3H3,(H,30,34)(H,28,29,35)/t22-/m0/s1
InChIKeyOCINBPTXHFYLEG-QFIPXVFZSA-N
XLogP2.17
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The IUPAC name of (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide (CID 10164169) is (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide.
What is the SMILES notation for (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The canonical SMILES for (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide is CCN(CC)C(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1.
What is the InChIKey of (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The InChIKey is OCINBPTXHFYLEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H45N7O3/c1-4-32(5-2)25(35)29-24(33-15-17-36-18-16-33)28-22(19-21-9-7-6-8-10-21)23(34)30-26(20-27)11-13-31(3)14-12-26/h21-22H,4-19H2,1-3H3,(H,30,34)(H,28,29,35)/t22-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide has a molecular weight of 503.69 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide is sourced from PubChem (CID 10164169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).