N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

C27H46N4O7 — CID 57323812

IUPACN-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCCCC(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C27H46N4O7/c1-5-6-10-20(21(32)22(33)28-17-26(4)37-18-25(2,3)19-38-26)29-23(34)27(11-8-7-9-12-27)30-24(35)31-13-15-36-16-14-31/h20H,5-19H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)
InChIKeyDCEDPXVJCBKPKE-UHFFFAOYSA-N
MW538.69 g/mol
LogP1.88
Rot. Bonds10

About N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (PubChem CID 57323812) has the molecular formula C27H46N4O7 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
PubChem CID57323812
Molecular FormulaC27H46N4O7
Molecular Weight538.69 g/mol
Exact Mass538.34
IUPAC NameN-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCCCC(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C27H46N4O7/c1-5-6-10-20(21(32)22(33)28-17-26(4)37-18-25(2,3)19-38-26)29-23(34)27(11-8-7-9-12-27)30-24(35)31-13-15-36-16-14-31/h20H,5-19H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)
InChIKeyDCEDPXVJCBKPKE-UHFFFAOYSA-N
XLogP1.88
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (CID 57323812) is N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is CCCCC(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NCC1(C)OCC(C)(C)CO1.
What is the InChIKey of N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is DCEDPXVJCBKPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O7/c1-5-6-10-20(21(32)22(33)28-17-26(4)37-18-25(2,3)19-38-26)29-23(34)27(11-8-7-9-12-27)30-24(35)31-13-15-36-16-14-31/h20H,5-19H2,1-4H3,(H,28,33)(H,29,34)(H,30,35).
What are the key properties of N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 538.69 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 57323812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).