N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide

C23H36N6O3 — CID 135233842

IUPACN-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide
SMILESCN1CCOC(C(=O)NC2CC=C(c3ccc(NCC(C)(C)C)c(N(C)N=O)n3)CC2)C1
InChIInChI=1S/C23H36N6O3/c1-23(2,3)15-24-19-11-10-18(26-21(19)29(5)27-31)16-6-8-17(9-7-16)25-22(30)20-14-28(4)12-13-32-20/h6,10-11,17,20,24H,7-9,12-15H2,1-5H3,(H,25,30)
InChIKeyOWWRDVOASWUDGG-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.04
Rot. Bonds7

About N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide

N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide (PubChem CID 135233842) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide
PubChem CID135233842
Molecular FormulaC23H36N6O3
Molecular Weight444.58 g/mol
Exact Mass444.28
IUPAC NameN-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide
SMILESCN1CCOC(C(=O)NC2CC=C(c3ccc(NCC(C)(C)C)c(N(C)N=O)n3)CC2)C1
InChIInChI=1S/C23H36N6O3/c1-23(2,3)15-24-19-11-10-18(26-21(19)29(5)27-31)16-6-8-17(9-7-16)25-22(30)20-14-28(4)12-13-32-20/h6,10-11,17,20,24H,7-9,12-15H2,1-5H3,(H,25,30)
InChIKeyOWWRDVOASWUDGG-UHFFFAOYSA-N
XLogP3.04
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide?
The IUPAC name of N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide (CID 135233842) is N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide.
What is the SMILES notation for N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide?
The canonical SMILES for N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide is CN1CCOC(C(=O)NC2CC=C(c3ccc(NCC(C)(C)C)c(N(C)N=O)n3)CC2)C1.
What is the InChIKey of N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide?
The InChIKey is OWWRDVOASWUDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-23(2,3)15-24-19-11-10-18(26-21(19)29(5)27-31)16-6-8-17(9-7-16)25-22(30)20-14-28(4)12-13-32-20/h6,10-11,17,20,24H,7-9,12-15H2,1-5H3,(H,25,30).
What are the key properties of N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide?
N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide is sourced from PubChem (CID 135233842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).