2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide

C29H40N6O4 — CID 22147144

IUPAC2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1CN(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)c3ccccc23)CCO1
InChIInChI=1S/C29H40N6O4/c1-29(2,3)25-18-26(34(6)32-25)31-28(37)30-23-11-12-24(22-10-8-7-9-21(22)23)39-16-14-35-13-15-38-20(19-35)17-27(36)33(4)5/h7-12,18,20H,13-17,19H2,1-6H3,(H2,30,31,37)
InChIKeyQMGCTYIOQUCRJO-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.07
Rot. Bonds8

About 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide

2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide (PubChem CID 22147144) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide
PubChem CID22147144
Molecular FormulaC29H40N6O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC Name2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1CN(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)c3ccccc23)CCO1
InChIInChI=1S/C29H40N6O4/c1-29(2,3)25-18-26(34(6)32-25)31-28(37)30-23-11-12-24(22-10-8-7-9-21(22)23)39-16-14-35-13-15-38-20(19-35)17-27(36)33(4)5/h7-12,18,20H,13-17,19H2,1-6H3,(H2,30,31,37)
InChIKeyQMGCTYIOQUCRJO-UHFFFAOYSA-N
XLogP4.07
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide (CID 22147144) is 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)CC1CN(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)c3ccccc23)CCO1.
What is the InChIKey of 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide?
The InChIKey is QMGCTYIOQUCRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-29(2,3)25-18-26(34(6)32-25)31-28(37)30-23-11-12-24(22-10-8-7-9-21(22)23)39-16-14-35-13-15-38-20(19-35)17-27(36)33(4)5/h7-12,18,20H,13-17,19H2,1-6H3,(H2,30,31,37).
What are the key properties of 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide?
2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide has a molecular weight of 536.68 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]naphthalen-1-yl]oxyethyl]morpholin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 22147144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).