[4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone

C28H28N2O3 — CID 68742075

IUPAC[4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone
SMILESCC1=C(C(=O)c2cccc3ccccc23)c2cccc3c2C1(N)C(CN1CCOCC1)CO3
InChIInChI=1S/C28H28N2O3/c1-18-25(27(31)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)28(18,29)20(17-33-24)16-30-12-14-32-15-13-30/h2-11,20H,12-17,29H2,1H3
InChIKeyCRIQJQOGVDGWCG-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.00
Rot. Bonds4

About [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone

[4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone (PubChem CID 68742075) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone
PubChem CID68742075
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name[4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone
SMILESCC1=C(C(=O)c2cccc3ccccc23)c2cccc3c2C1(N)C(CN1CCOCC1)CO3
InChIInChI=1S/C28H28N2O3/c1-18-25(27(31)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)28(18,29)20(17-33-24)16-30-12-14-32-15-13-30/h2-11,20H,12-17,29H2,1H3
InChIKeyCRIQJQOGVDGWCG-UHFFFAOYSA-N
XLogP4.00
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone with MolForge

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Related Compounds

(2,2-Dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromen-5-yl)-morpholin-4-ylmethanone
CID 162652254
[7-[(3-Methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone
CID 162667300
1-[4-[1-[(4-Methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone
CID 46947931
N-[3-(dimethylamino)propyl]-3-[(1-naphthyloxy)methyl]benzamide
CID 3677343
4-Methylpiperidyl 3-(naphthyloxymethyl)phenyl ketone
CID 19578381
Morpholin-4-yl 3-(naphthyloxymethyl)phenyl ketone
CID 19578384
4-(2-Morpholin-4-ylethoxy)naphthalene-1-carboxamide
CID 21198179
6,7-Dimethyl-2-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57205242
4-(1-Methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one
CID 58356699
[3-Methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone
CID 59807282
[4-[2-(4-Methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone
CID 67763929
[3-Methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone
CID 67961644

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone (CID 68742075) is [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone is CC1=C(C(=O)c2cccc3ccccc23)c2cccc3c2C1(N)C(CN1CCOCC1)CO3.
What is the InChIKey of [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is CRIQJQOGVDGWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-18-25(27(31)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)28(18,29)20(17-33-24)16-30-12-14-32-15-13-30/h2-11,20H,12-17,29H2,1H3.
What are the key properties of [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone?
[4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 440.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 68742075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).