1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C37H37N3O3 — CID 118027199

IUPAC1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILES[H]/N=C/c1cc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c(C(OC(C)(C)C)C(C)=O)c(C)cc3c2)ccc1NC
InChIInChI=1S/C37H37N3O3/c1-21-17-26-18-24(25-8-11-30(39-6)27(19-25)20-38)7-9-28(26)34(32(21)36(22(2)41)43-37(3,4)5)29-10-12-31-33-23(14-16-42-31)13-15-40-35(29)33/h7-13,15,17-20,36,38-39H,14,16H2,1-6H3/b38-20+
InChIKeyVJYPEGODUPEYKX-CHSHITCJSA-N
MW571.72 g/mol
LogP8.45
Rot. Bonds7

About 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 118027199) has the molecular formula C37H37N3O3 and a molecular weight of 571.72 g/mol. Its IUPAC name is 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID118027199
Molecular FormulaC37H37N3O3
Molecular Weight571.72 g/mol
Exact Mass571.28
IUPAC Name1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILES[H]/N=C/c1cc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c(C(OC(C)(C)C)C(C)=O)c(C)cc3c2)ccc1NC
InChIInChI=1S/C37H37N3O3/c1-21-17-26-18-24(25-8-11-30(39-6)27(19-25)20-38)7-9-28(26)34(32(21)36(22(2)41)43-37(3,4)5)29-10-12-31-33-23(14-16-42-31)13-15-40-35(29)33/h7-13,15,17-20,36,38-39H,14,16H2,1-6H3/b38-20+
InChIKeyVJYPEGODUPEYKX-CHSHITCJSA-N
XLogP8.45
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 118027199) is 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is [H]/N=C/c1cc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c(C(OC(C)(C)C)C(C)=O)c(C)cc3c2)ccc1NC.
What is the InChIKey of 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is VJYPEGODUPEYKX-CHSHITCJSA-N. The full InChI is InChI=1S/C37H37N3O3/c1-21-17-26-18-24(25-8-11-30(39-6)27(19-25)20-38)7-9-28(26)34(32(21)36(22(2)41)43-37(3,4)5)29-10-12-31-33-23(14-16-42-31)13-15-40-35(29)33/h7-13,15,17-20,36,38-39H,14,16H2,1-6H3/b38-20+.
What are the key properties of 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 571.72 g/mol, XLogP of 8.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 118027199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).