oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate

C27H44N6O5 — CID 90773404

IUPACoxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate
SMILESCCN(C(=NC(=O)OCC1CCOC1)N1CCOCC1)C1CCCCC1C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C27H44N6O5/c1-3-33(25(32-13-16-36-17-14-32)29-26(35)38-19-21-8-15-37-18-21)23-7-5-4-6-22(23)24(34)30-27(20-28)9-11-31(2)12-10-27/h21-23H,3-19H2,1-2H3,(H,30,34)
InChIKeyJIKZBIXORPORIO-UHFFFAOYSA-N
MW532.69 g/mol
LogP1.83
Rot. Bonds6

About oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate

oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate (PubChem CID 90773404) has the molecular formula C27H44N6O5 and a molecular weight of 532.69 g/mol. Its IUPAC name is oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate
PubChem CID90773404
Molecular FormulaC27H44N6O5
Molecular Weight532.69 g/mol
Exact Mass532.34
IUPAC Nameoxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate
SMILESCCN(C(=NC(=O)OCC1CCOC1)N1CCOCC1)C1CCCCC1C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C27H44N6O5/c1-3-33(25(32-13-16-36-17-14-32)29-26(35)38-19-21-8-15-37-18-21)23-7-5-4-6-22(23)24(34)30-27(20-28)9-11-31(2)12-10-27/h21-23H,3-19H2,1-2H3,(H,30,34)
InChIKeyJIKZBIXORPORIO-UHFFFAOYSA-N
XLogP1.83
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate?
The IUPAC name of oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate (CID 90773404) is oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate.
What is the SMILES notation for oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate?
The canonical SMILES for oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate is CCN(C(=NC(=O)OCC1CCOC1)N1CCOCC1)C1CCCCC1C(=O)NC1(C#N)CCN(C)CC1.
What is the InChIKey of oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate?
The InChIKey is JIKZBIXORPORIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N6O5/c1-3-33(25(32-13-16-36-17-14-32)29-26(35)38-19-21-8-15-37-18-21)23-7-5-4-6-22(23)24(34)30-27(20-28)9-11-31(2)12-10-27/h21-23H,3-19H2,1-2H3,(H,30,34).
What are the key properties of oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate?
oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate has a molecular weight of 532.69 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate is sourced from PubChem (CID 90773404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).